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

• ChemBase ID: 518801
• Molecular Formular: C25H25ClN2O4
• Molecular Mass: 452.93
• Monoisotopic Mass: 452.15028497
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCc1cccnc1)OC
• InChI: InChI=1S/C25H25ClN2O4/c1-30-19-6-7-23(31-2)21(13-19)17-10-18-11-20(32-25(18)22(26)12-17)15-28-24(29)8-5-16-4-3-9-27-14-16/h3-4,6-7,9-10,12-14,20H,5,8,11,15H2,1-2H3,(H,28,29)
• InChIKey: MSJHEWCSAHUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8423448
• LogD (pH = 7.4): 3.9329343
• Log P: 3.9342566
• Molar Refractivity: 122.928 cm^3
• Polarizability: 49.08742 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -6.36
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6