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

• ChemBase编号: 522792
• 分子式: C24H23ClN2O4S
• 平均质量: 470.96842
• 单一同位素质量: 470.10670591
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1c(nccc1)SC
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cccnc1SC)OC
• InChI: InChI=1S/C24H23ClN2O4S/c1-29-16-6-7-21(30-2)19(12-16)14-9-15-10-17(31-22(15)20(25)11-14)13-27-23(28)18-5-4-8-26-24(18)32-3/h4-9,11-12,17H,10,13H2,1-3H3,(H,27,28)
• InChIKey: IGPXFUAMXPNVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.404744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7319136
• LogD (pH = 7.4): 4.732193
• Log P: 4.7321973
• 摩尔折射率: 127.348 cm^3
• 极化性: 50.09808 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.51
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4