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

• ChemBase编号: 421657
• 分子式: C24H23ClN2O4
• 平均质量: 438.90342
• 单一同位素质量: 438.13463491
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1c(nccc1)C
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cccnc1C)OC
• InChI: InChI=1S/C24H23ClN2O4/c1-14-19(5-4-8-26-14)24(28)27-13-18-10-16-9-15(11-21(25)23(16)31-18)20-12-17(29-2)6-7-22(20)30-3/h4-9,11-12,18H,10,13H2,1-3H3,(H,27,28)
• InChIKey: QPQLFBAGSLZNCV-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-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyridine-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.217659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5952199
• LogD (pH = 7.4): 3.6402843
• Log P: 3.6408925
• 摩尔折射率: 118.8671 cm^3
• 极化性: 46.956806 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.84
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4