N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 493354
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1N(C)CCCCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H29N3O/c1-4-17-14(2)16-12-15(9-10-18(16)22-17)13-21-20(24)19-8-6-5-7-11-23(19)3/h9-10,12,19,22H,4-8,11,13H2,1-3H3,(H,21,24)
• InChIKey: IXBFTDXGSPLBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.807104
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0115814
• LogD (pH = 7.4): 2.7857156
• Log P: 3.6505175
• 摩尔折射率: 99.6939 cm^3
• 极化性: 39.518856 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.5
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4