N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 443024
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCN1CCCCCC1=O)C
• InChI: InChI=1S/C22H31N3O2/c1-4-19-16(3)18-13-15(2)12-17(22(18)24-19)14-23-20(26)9-11-25-10-7-5-6-8-21(25)27/h12-13,24H,4-11,14H2,1-3H3,(H,23,26)
• InChIKey: WVNYNIVQHAUYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.951634
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.237095
• LogD (pH = 7.4): 3.237095
• Log P: 3.237095
• 摩尔折射率: 109.3147 cm^3
• 极化性: 42.770008 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.8
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6