N-(2-hydroxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 444117
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CCO)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CCO)C
• InChI: InChI=1S/C19H30N2O3/c1-6-7-21-13(2)14(10-17(24)20(5)8-9-22)18-15(21)11-19(3,4)12-16(18)23/h22H,6-12H2,1-5H3
• InChIKey: BMNHBWIXENTPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.568111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6027921
• LogD (pH = 7.4): 1.6027921
• Log P: 1.6027921
• 摩尔折射率: 96.6752 cm^3
• 极化性: 36.655624 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: 2.5
• LOG S: -3.85
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4