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

• ChemBase编号: 347029
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CCc1ccccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C23H22N2O2/c26-22(12-11-17-6-2-1-3-7-17)25-16-20-14-18-8-4-10-21(23(18)27-20)19-9-5-13-24-15-19/h1-10,13,15,20H,11-12,14,16H2,(H,25,26)
• InChIKey: HFVDJENICBPZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-phenyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-phenyl-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.581047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6017582
• LogD (pH = 7.4): 3.6449676
• Log P: 3.6455543
• 摩尔折射率: 105.1968 cm^3
• 极化性: 42.22678 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6