2-(3-fluorophenyl)-2-{[1-(4-fluorophenyl)cyclopropyl]formamido}acetic acid

• ChemBase编号: 779487
• 分子式: C18H15F2NO3
• 平均质量: 331.3134064
• 单一同位素质量: 331.10199979
• SMILES: C1(C(=O)NC(C(=O)O)c2cc(F)ccc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H15F2NO3/c19-13-6-4-12(5-7-13)18(8-9-18)17(24)21-15(16(22)23)11-2-1-3-14(20)10-11/h1-7,10,15H,8-9H2,(H,21,24)(H,22,23)
• InChIKey: WTUBIBSSRQZBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-{[1-(4-fluorophenyl)cyclopropyl]formamido}acetic acid
• IUPAC传统名: (3-fluorophenyl)({[1-(4-fluorophenyl)cyclopropyl]formamido})acetic acid
• 别名: (3-fluorophenyl)({[1-(4-fluorophenyl)cyclopropyl]carbonyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5954137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4630368
• LogD (pH = 7.4): 0.018156758
• Log P: 3.3628187
• 摩尔折射率: 82.2331 cm^3
• 极化性: 31.380806 Å^3
• 极化表面积: 66.4 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: 2
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5