N-(6-hydroxy-6-methylheptan-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 512974
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)CCCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-13-9-10-14(2)20-19(13)17(16(4)23-20)12-18(24)22-15(3)8-7-11-21(5,6)25/h9-10,15,23,25H,7-8,11-12H2,1-6H3,(H,22,24)
• InChIKey: FASBJKQAJMDOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.091486
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7984092
• LogD (pH = 7.4): 3.7984095
• Log P: 3.7984095
• 摩尔折射率: 104.2822 cm^3
• 极化性: 41.088745 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7