N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 611842
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N4O/c1-27-14-6-2-3-11-23(27)24(29)28(18-19-8-7-13-25-16-19)15-12-20-17-26-22-10-5-4-9-21(20)22/h4-5,7-10,13,16-17,23,26H,2-3,6,11-12,14-15,18H2,1H3
• InChIKey: MPBIPEKFMLYYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(3-pyridinylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7573497
• LogD (pH = 7.4): 2.5719995
• Log P: 3.4341505
• 摩尔折射率: 117.0864 cm^3
• 极化性: 46.536343 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6