2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 545236
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-17-20(19-5-2-3-6-21(19)24-17)15-22(27)26-12-4-11-25(13-14-26)16-18-7-9-23-10-8-18/h2-3,5-10,24H,4,11-16H2,1H3
• InChIKey: WDBIBAUFBOUBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-methyl-3-{2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-1H-indole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07895159
• LogD (pH = 7.4): 1.5798138
• Log P: 1.963607
• 摩尔折射率: 108.5886 cm^3
• 极化性: 42.760914 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4