N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 717328
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: C(=O)(N(C1CCCCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C19H29NO2/c1-19(2,22)13-12-15-8-7-9-16(14-15)18(21)20(3)17-10-5-4-6-11-17/h7-9,14,17,22H,4-6,10-13H2,1-3H3
• InChIKey: FLXHULLHJAWPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-cyclohexyl-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7335403
• LogD (pH = 7.4): 3.7335405
• Log P: 3.7335405
• 摩尔折射率: 91.1729 cm^3
• 极化性: 35.0731 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.85
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5