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

• ChemBase编号: 366351
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-15-16(17-7-4-5-8-18(17)22-15)10-12-21-19(24)11-14-23-13-6-2-3-9-20(23)25/h4-5,7-8,22H,2-3,6,9-14H2,1H3,(H,21,24)
• InChIKey: LRICIAHHBHZAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883982
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9763911
• LogD (pH = 7.4): 1.9763912
• Log P: 1.9763912
• 摩尔折射率: 99.4633 cm^3
• 极化性: 39.242367 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: 2.33
• LOG S: -3.68
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6