N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 535254
• 分子式: C26H24ClNO6
• 平均质量: 481.92486
• 单一同位素质量: 481.12921517
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1coc2c1C(=O)CCC2)OC
• InChI: InChI=1S/C26H24ClNO6/c1-31-16-6-7-22(32-2)18(11-16)14-8-15-9-17(34-25(15)20(27)10-14)12-28-26(30)19-13-33-23-5-3-4-21(29)24(19)23/h6-8,10-11,13,17H,3-5,9,12H2,1-2H3,(H,28,30)
• InChIKey: RIIIGSXLPYCSFF-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}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9394128
• LogD (pH = 7.4): 3.9394126
• Log P: 3.9394128
• 摩尔折射率: 127.2461 cm^3
• 极化性: 49.676235 Å^3
• 极化表面积: 87.0 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: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.83
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 4