3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid

• ChemBase编号: 583987
• 分子式: C17H14F3NO3
• 平均质量: 337.2931696
• 单一同位素质量: 337.09257797
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C(=O)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3NO3/c1-21(10-13-5-2-3-8-14(13)17(18,19)20)15(22)11-6-4-7-12(9-11)16(23)24/h2-9H,10H2,1H3,(H,23,24)
• InChIKey: VNZWGWPEJXQRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid
• IUPAC传统名: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid
• 别名: 3-({methyl[2-(trifluoromethyl)benzyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8822997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9083786
• LogD (pH = 7.4): 0.3084949
• Log P: 3.5311427
• 摩尔折射率: 82.7723 cm^3
• 极化性: 29.91413 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.99
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5