4-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide

• ChemBase编号: 816643
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NC[C@H]1CC[C@H](C(=O)N)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)N
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)12-11-14-3-9-17(10-4-14)19(24)22-13-15-5-7-16(8-6-15)18(21)23/h3-4,9-10,15-16,25H,5-8,11-13H2,1-2H3,(H2,21,23)(H,22,24)/t15-,16-
• InChIKey: VCQKCBAABVXLPF-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide
• 别名: N-{[trans-4-(aminocarbonyl)cyclohexyl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.943827
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2406788
• LogD (pH = 7.4): 2.240679
• Log P: 2.240679
• 摩尔折射率: 99.0691 cm^3
• 极化性: 38.12323 Å^3
• 极化表面积: 92.42 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: 3
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 7