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

• ChemBase编号: 566522
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-8-21(7)18(24)9-15-14(4)22(12-13(2)3)16-10-20(5,6)11-17(23)19(15)16/h13H,8-12H2,1-7H3
• InChIKey: PHFVOUOAOJMKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-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-N-methyl-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)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.014675
• LogD (pH = 7.4): 3.014675
• Log P: 3.014675
• 摩尔折射率: 99.6031 cm^3
• 极化性: 37.871853 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: 3.68
• LOG S: -4.37
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3