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

• ChemBase编号: 319670
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CC1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)C2CC2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-13-10-17(12-22-21(24)16-8-9-16)20-18(11-13)14(2)19(23-20)15-6-4-3-5-7-15/h3-7,10-11,16,23H,8-9,12H2,1-2H3,(H,22,24)
• InChIKey: ABPXGLSPYBUTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.719429
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.390488
• LogD (pH = 7.4): 4.390488
• Log P: 4.390488
• 摩尔折射率: 97.557 cm^3
• 极化性: 39.8169 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: 3.86
• LOG S: -4.82
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4