3-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(4-fluorophenyl)propanoic acid

• ChemBase编号: 793012
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(CC(=O)O)c1ccc(cc1)F)c2
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H18FN3O3/c1-11-12(2)23-18-9-14(5-8-16(18)22-11)20(27)24-17(10-19(25)26)13-3-6-15(21)7-4-13/h3-9,17H,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: AFXZYVXZOQZZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: 3-[(2,3-dimethylquinoxalin-6-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• 别名: 3-{[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.927874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69624466
• LogD (pH = 7.4): -0.9225016
• Log P: 2.2780733
• 摩尔折射率: 95.8917 cm^3
• 极化性: 37.713223 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5