(2S)-2-(2,3-difluorophenyl)-2-[(8-fluoroquinolin-2-yl)formamido]acetic acid

• ChemBase编号: 600848
• 分子式: C18H11F3N2O3
• 平均质量: 360.2867496
• 单一同位素质量: 360.07217688
• SMILES: n1c(C(=O)N[C@@H](c2c(c(F)ccc2)F)C(=O)O)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N[C@@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H11F3N2O3/c19-11-5-2-4-10(14(11)21)16(18(25)26)23-17(24)13-8-7-9-3-1-6-12(20)15(9)22-13/h1-8,16H,(H,23,24)(H,25,26)/t16-/m0/s1
• InChIKey: ZQIBCSFSESIXFR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2,3-difluorophenyl)-2-[(8-fluoroquinolin-2-yl)formamido]acetic acid
• IUPAC传统名: (S)-(2,3-difluorophenyl)[(8-fluoroquinolin-2-yl)formamido]acetic acid
• 别名: (2S)-(2,3-difluorophenyl){[(8-fluoro-2-quinolinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2698185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2221227
• LogD (pH = 7.4): 0.0010228276
• Log P: 3.4335856
• 摩尔折射率: 84.6741 cm^3
• 极化性: 32.712696 Å^3
• 极化表面积: 79.29 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: 3.01
• LOG S: -4.4
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4