N,N-dimethyl-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 514816
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: n1(c2c(c(c1C)CC(=O)N(C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-12(2)11-21-13(3)14(8-17(23)20(6)7)18-15(21)9-19(4,5)10-16(18)22/h12H,8-11H2,1-7H3
• InChIKey: JROUSEQFLHESPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.38149
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.657867
• LogD (pH = 7.4): 2.657867
• Log P: 2.657867
• 摩尔折射率: 94.8545 cm^3
• 极化性: 36.029766 Å^3
• 极化表面积: 42.31 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.01
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3