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

• ChemBase编号: 503015
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(NC1(CO)CCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-18(2,23)12-9-15-7-6-8-16(13-15)17(22)20-19(14-21)10-4-3-5-11-19/h6-8,13,21,23H,3-5,9-12,14H2,1-2H3,(H,20,22)
• InChIKey: WODQKEQMYCYMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.558692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.743531
• LogD (pH = 7.4): 2.7435312
• Log P: 2.7435312
• 摩尔折射率: 92.4581 cm^3
• 极化性: 35.68923 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: 2.29
• LOG S: -3.48
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6