3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 543364
• 分子式: C16H13F2NO4
• 平均质量: 321.2755264
• 单一同位素质量: 321.08126434
• SMILES: c1(CNC(=O)c2cc(C(=O)O)cc(c2)OC)c(F)cccc1F
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C16H13F2NO4/c1-23-11-6-9(5-10(7-11)16(21)22)15(20)19-8-12-13(17)3-2-4-14(12)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GMUVLOOYMRNUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-{[(2,6-difluorobenzyl)amino]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6470747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70741785
• LogD (pH = 7.4): -0.7686792
• Log P: 2.5573509
• 摩尔折射率: 78.7979 cm^3
• 极化性: 28.955334 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.0
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5