1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2.1.2 InChI

InChI=1S/C22H22ClN3O5/c1-2-7-29-18-6-4-14(9-16(18)23)21-25-20(26-31-21)13-3-5-17-15(8-13)10-19(30-17)22(24,11-27)12-28/h3-6,8-10,27-28H,2,7,11-12,24H2,1H3

2.1.3 InChI Key

YHNUTRJSCOJJKX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)OC(=C4)C(CO)(CO)N)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akp-11

2. 1220973-37-4

3. 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

4. Schembl177513

5. Akp 11

6. Bdbm255785

7. Bcp29045

8. Ex-a1721

9. Cs-7742

10. Ac-30348

11. Hy-104069

12. Us9707205, 36

13. A903441

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂ClN₃O₅
Molecular Weight	443.9 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	443.1247985 g/mol
Monoisotopic Mass	443.1247985 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	583
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AKP 11

AKP 11

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