1,7-dimethyl-2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 541994
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C23H27N3O/c1-17-8-4-5-11-20(17)25-12-7-13-26(15-14-25)23(27)21-16-19-10-6-9-18(2)22(19)24(21)3/h4-6,8-11,16H,7,12-15H2,1-3H3
• InChIKey: PPFYGAXOJGZMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.212041
• LogD (pH = 7.4): 4.3368716
• Log P: 4.33872
• 摩尔折射率: 112.2869 cm^3
• 极化性: 42.91931 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2