N-(2,5-dihydroxy-2-methylpentyl)-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 444750
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1[nH]c2c(c1C)cccc2)(O)C
• InChI: InChI=1S/C16H22N2O3/c1-11-12-6-3-4-7-13(12)18-14(11)15(20)17-10-16(2,21)8-5-9-19/h3-4,6-7,18-19,21H,5,8-10H2,1-2H3,(H,17,20)
• InChIKey: RSGBRBDVIRXQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dihydroxy-2-methylpentyl)-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,5-dihydroxy-2-methylpentyl)-3-methyl-1H-indole-2-carboxamide
• 别名: N-(2,5-dihydroxy-2-methylpentyl)-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520835
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.1172086
• LogD (pH = 7.4): 1.1172085
• Log P: 1.1172088
• 摩尔折射率: 82.4413 cm^3
• 极化性: 32.419914 Å^3
• 极化表面积: 85.35 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: 3
• 质子供体: 4
• Log P: 1.64
• LOG S: -2.72
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6