3-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-N-methylbenzamide

• ChemBase编号: 766806
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(N([C@H]1[C@@H](O)CCCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O[C@H]1CCCC[C@H]1N(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,23)12-11-14-7-6-8-15(13-14)18(22)20(3)16-9-4-5-10-17(16)21/h6-8,13,16-17,21,23H,4-5,9-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: VZQJVRXUJQCZOX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
• 别名: N-[(1R*,2S*)-2-hydroxycyclohexyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.515504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6586368
• LogD (pH = 7.4): 2.6586368
• Log P: 2.658637
• 摩尔折射率: 92.5344 cm^3
• 极化性: 35.689056 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.62
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5