N-[2-(3-fluoro-4-methylphenyl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 406017
• 分子式: C17H16FNO
• 平均质量: 269.3134432
• 单一同位素质量: 269.12159236
• SMILES: C(=O)(Nc1c(c2cc(c(cc2)C)F)cccc1)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccccc1c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H16FNO/c1-11-6-7-13(10-15(11)18)14-4-2-3-5-16(14)19-17(20)12-8-9-12/h2-7,10,12H,8-9H2,1H3,(H,19,20)
• InChIKey: JMWXVYYVVJUENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluoro-4-methylphenyl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(3-fluoro-4-methylphenyl)phenyl]cyclopropanecarboxamide
• 别名: N-(3'-fluoro-4'-methylbiphenyl-2-yl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.294101
• LogD (pH = 7.4): 4.2941008
• Log P: 4.294101
• 摩尔折射率: 78.714 cm^3
• 极化性: 30.530449 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.366604

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.62
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3