4-(4-ethoxy-3-methylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)butanamide

• ChemBase编号: 527512
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: C(=O)(NC(CCCC(O)(C)C)C)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C21H35NO3/c1-6-25-19-13-12-18(15-16(19)2)10-7-11-20(23)22-17(3)9-8-14-21(4,5)24/h12-13,15,17,24H,6-11,14H2,1-5H3,(H,22,23)
• InChIKey: LDIRKJHAGSYDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-(6-hydroxy-6-methylheptan-2-yl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(5-hydroxy-1,5-dimethylhexyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.830415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.074939
• LogD (pH = 7.4): 4.074939
• Log P: 4.074939
• 摩尔折射率: 103.4186 cm^3
• 极化性: 40.379272 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11