3-(3-hydroxy-3-methylbutyl)-N-(5-methylhexan-2-yl)benzamide

• ChemBase编号: 430847
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C(=O)(NC(CCC(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(CCC(NC(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C19H31NO2/c1-14(2)9-10-15(3)20-18(21)17-8-6-7-16(13-17)11-12-19(4,5)22/h6-8,13-15,22H,9-12H2,1-5H3,(H,20,21)
• InChIKey: QFAYFAHSVIZVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(5-methylhexan-2-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(5-methylhexan-2-yl)benzamide
• 别名: N-(1,4-dimethylpentyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.949851
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1826553
• LogD (pH = 7.4): 4.182656
• Log P: 4.182656
• 摩尔折射率: 92.704 cm^3
• 极化性: 35.806072 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8