3-{3-[(3-chloro-4-fluorophenyl)carbamoyl]propanamido}propanoic acid

• ChemBase编号: 791719
• 分子式: C13H14ClFN2O4
• 平均质量: 316.7126632
• 单一同位素质量: 316.06261284
• SMILES: c1(cc(NC(=O)CCC(=O)NCCC(=O)O)ccc1F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C13H14ClFN2O4/c14-9-7-8(1-2-10(9)15)17-12(19)4-3-11(18)16-6-5-13(20)21/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: LIPBXIVMGDWPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-chloro-4-fluorophenyl)carbamoyl]propanamido}propanoic acid
• IUPAC传统名: 3-{3-[(3-chloro-4-fluorophenyl)carbamoyl]propanamido}propanoic acid
• 别名: 3-({4-[(3-chloro-4-fluorophenyl)amino]-4-oxobutanoyl}amino)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.035637
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.561004
• LogD (pH = 7.4): -2.2239792
• Log P: 0.914295
• 摩尔折射率: 74.3384 cm^3
• 极化性: 27.959326 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: 1.78
• LOG S: -3.03
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7