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

• ChemBase编号: 588969
• 分子式: C22H24ClNO4
• 平均质量: 401.88326
• 单一同位素质量: 401.13938593
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)(CC1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1(C)CC1)OC
• InChI: InChI=1S/C22H24ClNO4/c1-22(6-7-22)21(25)24-12-16-9-14-8-13(10-18(23)20(14)28-16)17-11-15(26-2)4-5-19(17)27-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,24,25)
• InChIKey: DUIAERVPBNRPMI-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}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.391198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.208831
• LogD (pH = 7.4): 4.208831
• Log P: 4.208831
• 摩尔折射率: 107.6622 cm^3
• 极化性: 43.348236 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.82
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4