3-(1H-indol-3-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 566128
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C25H23N3O2/c29-24(9-8-19-15-27-23-7-2-1-5-21(19)23)28-16-20-14-18-4-3-6-22(25(18)30-20)17-10-12-26-13-11-17/h1-7,10-13,15,20,27H,8-9,14,16H2,(H,28,29)
• InChIKey: IVANJODEJQBITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.69189
• LogD (pH = 7.4): 3.743605
• Log P: 3.7443163
• Molar Refractivity: 116.2833 cm^3
• Polarizability: 47.46126 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -6.37
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6