4-{[(2,5-difluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}benzoic acid

• ChemBase编号: 754967
• 分子式: C19H19F2NO4
• 平均质量: 363.3552664
• 单一同位素质量: 363.12821453
• SMILES: N(C(=O)c1ccc(C(=O)O)cc1)(Cc1c(ccc(c1)F)F)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)C(=O)O)Cc1cc(F)ccc1F)C
• InChI: InChI=1S/C19H19F2NO4/c1-12(11-26-2)22(10-15-9-16(20)7-8-17(15)21)18(23)13-3-5-14(6-4-13)19(24)25/h3-9,12H,10-11H2,1-2H3,(H,24,25)
• InChIKey: AWLFLPYDECOYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,5-difluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}benzoic acid
• IUPAC传统名: 4-{[(2,5-difluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}benzoic acid
• 别名: 4-{[(2,5-difluorobenzyl)(2-methoxy-1-methylethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7382617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5464523
• LogD (pH = 7.4): 0.018643849
• Log P: 3.3082976
• 摩尔折射率: 92.6937 cm^3
• 极化性: 34.42935 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7