4-(3-hydroxy-3-methylbutyl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide

• ChemBase编号: 385486
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-19(2,25)14-11-15-7-9-16(10-8-15)17(23)22-20(18(24)21-3)12-5-4-6-13-20/h7-10,25H,4-6,11-14H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: VAKMXUIGPRGDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{1-[(methylamino)carbonyl]cyclohexyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.901038
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6327283
• LogD (pH = 7.4): 2.6327283
• Log P: 2.6327283
• 摩尔折射率: 99.1195 cm^3
• 极化性: 38.1231 Å^3
• 极化表面积: 78.43 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: 1.63
• LOG S: -3.12
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6