N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 457493
• 分子式: C27H23ClN4O3
• 平均质量: 486.94952
• 单一同位素质量: 486.1458683
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)c1cc(N2C(=O)NCC2)ccc1)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccc2c(c1)cc[nH]2)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H23ClN4O3/c28-20-11-19-13-22(35-25(19)23(14-20)16-4-5-24-17(10-16)6-7-29-24)15-31-26(33)18-2-1-3-21(12-18)32-9-8-30-27(32)34/h1-7,10-12,14,22,29H,8-9,13,15H2,(H,30,34)(H,31,33)
• InChIKey: OBFGCOJSMKDLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.555846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9616814
• LogD (pH = 7.4): 3.9616814
• Log P: 3.9616814
• 摩尔折射率: 134.1759 cm^3
• 极化性: 53.35605 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.52
• LOG S: -8.41
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5