N-cyclohexyl-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 743989
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(N(C1CCCCC1)CCO)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H31NO3/c1-20(2,24)13-12-16-8-10-17(11-9-16)19(23)21(14-15-22)18-6-4-3-5-7-18/h8-11,18,22,24H,3-7,12-15H2,1-2H3
• InChIKey: HMXVFHSGWJIKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: N-cyclohexyl-4-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• 别名: N-cyclohexyl-N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.167971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0434384
• LogD (pH = 7.4): 3.0434384
• Log P: 3.0434387
• 摩尔折射率: 97.4652 cm^3
• 极化性: 37.530205 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.53
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7