2-(2,4-difluorophenyl)-2-[(2-methyl-1-benzofuran-5-yl)formamido]acetic acid

• ChemBase编号: 625158
• 分子式: C18H13F2NO4
• 平均质量: 345.2969264
• 单一同位素质量: 345.08126434
• SMILES: c1(C(NC(=O)c2cc3cc(oc3cc2)C)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)F)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H13F2NO4/c1-9-6-11-7-10(2-5-15(11)25-9)17(22)21-16(18(23)24)13-4-3-12(19)8-14(13)20/h2-8,16H,1H3,(H,21,22)(H,23,24)
• InChIKey: IDBJFALVVWQCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-2-[(2-methyl-1-benzofuran-5-yl)formamido]acetic acid
• IUPAC传统名: (2,4-difluorophenyl)[(2-methyl-1-benzofuran-5-yl)formamido]acetic acid
• 别名: (2,4-difluorophenyl){[(2-methyl-1-benzofuran-5-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8054433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4091219
• LogD (pH = 7.4): -0.15380599
• Log P: 3.1060636
• 摩尔折射率: 84.8992 cm^3
• 极化性: 32.511044 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.84
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4