N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 683947
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)Nc2c(C1CC(=O)N(CCN1CCCCCC1)CC)cc(cc2)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)Nc2c1cc(C)cc2)CCN1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-3-24(13-12-23-10-6-4-5-7-11-23)20(25)15-18-17-14-16(2)8-9-19(17)22-21(18)26/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: FUQUNZCTCRTNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.871749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6567153
• LogD (pH = 7.4): 0.91779083
• Log P: 2.5635815
• 摩尔折射率: 106.5933 cm^3
• 极化性: 40.343834 Å^3
• 极化表面积: 52.65 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: 3.8
• LOG S: -5.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6