N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide

• ChemBase编号: 486607
• 分子式: C20H19ClN2O
• 平均质量: 338.83066
• 单一同位素质量: 338.11859092
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CC1)Cl)c1ccccc1
• Canonical SMILES: O=C(C1CC1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C20H19ClN2O/c1-12-17-10-16(21)9-15(11-22-20(24)14-7-8-14)19(17)23-18(12)13-5-3-2-4-6-13/h2-6,9-10,14,23H,7-8,11H2,1H3,(H,22,24)
• InChIKey: VDMCSROOVBWTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017243
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.4811115
• LogD (pH = 7.4): 4.4811115
• Log P: 4.4811115
• 摩尔折射率: 97.3206 cm^3
• 极化性: 39.83272 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.24
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4