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

• ChemBase编号: 620824
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(NC1(CO)CCCCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-19(2,24)13-10-16-8-7-9-17(14-16)18(23)21-20(15-22)11-5-3-4-6-12-20/h7-9,14,22,24H,3-6,10-13,15H2,1-2H3,(H,21,23)
• InChIKey: OXTONHTYIJRSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cycloheptyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cycloheptyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(hydroxymethyl)cycloheptyl]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): 3.1880996
• LogD (pH = 7.4): 3.1880999
• Log P: 3.1880999
• 摩尔折射率: 97.0591 cm^3
• 极化性: 37.53044 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: 2.85
• LOG S: -4.07
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6