N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 472009
• Molecular Formular: C25H22ClN3O3
• Molecular Mass: 447.91348
• Monoisotopic Mass: 447.13496926
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C25H22ClN3O3/c26-19-11-18-13-21(32-24(18)22(14-19)16-6-8-27-9-7-16)15-28-25(31)17-3-1-4-20(12-17)29-10-2-5-23(29)30/h1,3-4,6-9,11-12,14,21H,2,5,10,13,15H2,(H,28,31)
• InChIKey: HKIDOFBQVWQZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.108532
• LogD (pH = 7.4): 3.1530387
• Log P: 3.1536443
• Molar Refractivity: 122.2234 cm^3
• Polarizability: 47.962414 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -7.15
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5