N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 401678
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(NC[C@@H]1[C@@](O)(C)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC[C@H]1CCCC[C@@]1(C)O
• InChI: InChI=1S/C20H31NO3/c1-19(2,23)12-10-15-7-6-8-16(13-15)18(22)21-14-17-9-4-5-11-20(17,3)24/h6-8,13,17,23-24H,4-5,9-12,14H2,1-3H3,(H,21,22)/t17-,20-/m1/s1
• InChIKey: KLJMXVHNICQVIM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[(1R,2R)-2-hydroxy-2-methylcyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[(1R*,2R*)-2-hydroxy-2-methylcyclohexyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.511679
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7602918
• LogD (pH = 7.4): 2.760292
• Log P: 2.760292
• 摩尔折射率: 97.2159 cm^3
• 极化性: 37.530518 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.6
• LOG S: -3.85
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6