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

• ChemBase编号: 851950
• 分子式: C23H24ClNO4
• 平均质量: 413.89396
• 单一同位素质量: 413.13938593
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1=CCCC1)OC
• InChI: InChI=1S/C23H24ClNO4/c1-27-17-7-8-21(28-2)19(12-17)15-9-16-10-18(29-22(16)20(24)11-15)13-25-23(26)14-5-3-4-6-14/h5,7-9,11-12,18H,3-4,6,10,13H2,1-2H3,(H,25,26)
• InChIKey: VPELABWVHHFCNZ-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}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4798565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3923407
• LogD (pH = 7.4): 4.3923416
• Log P: 4.3923416
• 摩尔折射率: 113.2391 cm^3
• 极化性: 44.947437 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: 4.71
• LOG S: -6.95
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4