3,4,7-trimethyl-2-(2-phenylazetidine-1-carbonyl)-1H-indole

• ChemBase编号: 612600
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC1c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-13-9-10-14(2)19-18(13)15(3)20(22-19)21(24)23-12-11-17(23)16-7-5-4-6-8-16/h4-10,17,22H,11-12H2,1-3H3
• InChIKey: LCERVPDTKIJLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-(2-phenylazetidine-1-carbonyl)-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-(2-phenylazetidine-1-carbonyl)-1H-indole
• 别名: 3,4,7-trimethyl-2-[(2-phenyl-1-azetidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 14.188238
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5029407
• LogD (pH = 7.4): 4.5029407
• Log P: 4.5029407
• 摩尔折射率: 98.1966 cm^3
• 极化性: 38.106663 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2