1,3-dimethyl-N-[1-(2-methylphenyl)cyclopropyl]-1H-indole-2-carboxamide

• ChemBase编号: 646636
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)NC1(CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)NC1(CC1)c1ccccc1C
• InChI: InChI=1S/C21H22N2O/c1-14-8-4-6-10-17(14)21(12-13-21)22-20(24)19-15(2)16-9-5-7-11-18(16)23(19)3/h4-11H,12-13H2,1-3H3,(H,22,24)
• InChIKey: YBVPVXPXDJVQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(2-methylphenyl)cyclopropyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[1-(2-methylphenyl)cyclopropyl]indole-2-carboxamide
• 别名: 1,3-dimethyl-N-[1-(2-methylphenyl)cyclopropyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222592
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.43065
• LogD (pH = 7.4): 4.4306507
• Log P: 4.4306507
• 摩尔折射率: 97.6896 cm^3
• 极化性: 38.10385 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.7
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3