N-(2-hydroxyethyl)-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: 640879
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: n1(c2c(c(c1C)CC(=O)N(CCO)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: OCCN(C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-13(2)12-22-14(3)15(9-18(25)21(6)7-8-23)19-16(22)10-20(4,5)11-17(19)24/h13,23H,7-12H2,1-6H3
• InChIKey: NBCQKVWQXHPUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-methyl-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-(2-hydroxyethyl)-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: 15.568109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.967765
• LogD (pH = 7.4): 1.967765
• Log P: 1.967765
• 摩尔折射率: 101.1468 cm^3
• 极化性: 38.494934 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5