3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}butanoic acid

• ChemBase编号: 545924
• 分子式: C15H19FN2O4
• 平均质量: 310.3207632
• 单一同位素质量: 310.13288532
• SMILES: c1(NC(=O)CCC(=O)NC(CC(=O)O)C)c(ccc(c1)C)F
• Canonical SMILES: O=C(NC(CC(=O)O)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C15H19FN2O4/c1-9-3-4-11(16)12(7-9)18-14(20)6-5-13(19)17-10(2)8-15(21)22/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: DDIZHFHKWSQUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}butanoic acid
• IUPAC传统名: 3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}butanoic acid
• 别名: 3-({4-[(2-fluoro-5-methylphenyl)amino]-4-oxobutanoyl}amino)butanoic acid

理论计算性质

JChem

• Acid pKa: 4.067537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20451228
• LogD (pH = 7.4): -1.8788261
• Log P: 1.2402468
• 摩尔折射率: 78.9936 cm^3
• 极化性: 29.538559 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 1.19
• LOG S: -2.48
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7