3-{[1-(4-fluorophenyl)cyclopropyl]formamido}-3-(furan-2-yl)propanoic acid

• ChemBase编号: 460807
• 分子式: C17H16FNO4
• 平均质量: 317.3116432
• 单一同位素质量: 317.10633622
• SMILES: C1(C(=O)NC(CC(=O)O)c2occc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccco1)NC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO4/c18-12-5-3-11(4-6-12)17(7-8-17)16(22)19-13(10-15(20)21)14-2-1-9-23-14/h1-6,9,13H,7-8,10H2,(H,19,22)(H,20,21)
• InChIKey: MUOYTIHEXUUBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2914004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.13259
• LogD (pH = 7.4): -0.6040586
• Log P: 2.365187
• 摩尔折射率: 79.0319 cm^3
• 极化性: 30.425331 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6