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

• ChemBase编号: 417529
• 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)NCC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C19H30N2O2/c1-7-20-17(23)8-14-13(4)21(11-12(2)3)15-9-19(5,6)10-16(22)18(14)15/h12H,7-11H2,1-6H3,(H,20,23)
• InChIKey: QEIIIQFUMCJVHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.939959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.790999
• LogD (pH = 7.4): 2.790999
• Log P: 2.790999
• 摩尔折射率: 94.7064 cm^3
• 极化性: 36.029766 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3