N-cyclopropyl-4-(4-methoxy-2-methylphenyl)benzamide

• ChemBase编号: 404817
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: C(=O)(NC1CC1)c1ccc(c2c(cc(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C18H19NO2/c1-12-11-16(21-2)9-10-17(12)13-3-5-14(6-4-13)18(20)19-15-7-8-15/h3-6,9-11,15H,7-8H2,1-2H3,(H,19,20)
• InChIKey: WPLKSSGVUYPBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(4-methoxy-2-methylphenyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(4-methoxy-2-methylphenyl)benzamide
• 别名: N-cyclopropyl-4'-methoxy-2'-methylbiphenyl-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.03782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.516102
• LogD (pH = 7.4): 3.516102
• Log P: 3.5161023
• 摩尔折射率: 83.8849 cm^3
• 极化性: 33.212856 Å^3
• 极化表面积: 38.33 Å^2