N'1-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 324314
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: C1(CC1)(C(=O)NCc1c2[nH]c(c(c2cc(c1)Cl)C)c1ccccc1)C(=O)N
• Canonical SMILES: Clc1cc(CNC(=O)C2(CC2)C(=O)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-24-20(27)21(7-8-21)19(23)26)18(16)25-17(12)13-5-3-2-4-6-13/h2-6,9-10,25H,7-8,11H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: SPLMPYQVBGZUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.634831
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.421876
• LogD (pH = 7.4): 3.421876
• Log P: 3.421876
• 摩尔折射率: 105.361 cm^3
• 极化性: 42.836277 Å^3
• 极化表面积: 87.98 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: 2
• 质子供体: 3
• Log P: 3.39
• LOG S: -5.09
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5