N-(1,3-benzoxazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase ID: 545811
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: n1c(oc2c1cccc2)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(o1)cccc2)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O3/c1-29(15-23-26-19-8-4-5-9-20(19)31-23)24(30)13-12-22-28-27-21(32-22)11-10-16-14-25-18-7-3-2-6-17(16)18/h2-9,14,25H,10-13,15H2,1H3
• InChIKey: JRAUGUDASNODTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1880164
• LogD (pH = 7.4): 2.188017
• Log P: 2.188017
• Molar Refractivity: 119.388 cm^3
• Polarizability: 47.26165 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -5.69
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 8