N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 433145
• 分子式: C23H21ClN2O4
• 平均质量: 424.87684
• 单一同位素质量: 424.11898484
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccncc1)OC
• InChI: InChI=1S/C23H21ClN2O4/c1-28-17-3-4-21(29-2)19(12-17)15-9-16-10-18(30-22(16)20(24)11-15)13-26-23(27)14-5-7-25-8-6-14/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)
• InChIKey: DYWCXHRRZALGOA-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}pyridine-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.138411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5063887
• LogD (pH = 7.4): 3.5094829
• Log P: 3.5095224
• 摩尔折射率: 114.2756 cm^3
• 极化性: 45.19121 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: 4.35
• LOG S: -6.25
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4