2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 373682
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N(C)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-5-6-10-19-12(2)13(11-16(21)18(3)4)17-14(19)8-7-9-15(17)20/h5-11H2,1-4H3
• InChIKey: TYUAJZIOGANAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N,N-dimethylacetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.282335
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1503966
• LogD (pH = 7.4): 2.1503966
• Log P: 2.1503966
• 摩尔折射率: 85.9602 cm^3
• 极化性: 32.347187 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.59
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3