2-(3-chloro-4-fluorophenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 629910
• 分子式: C13H13ClFN3O3
• 平均质量: 313.7120232
• 单一同位素质量: 313.06294719
• SMILES: c1(nnc(o1)C)CN(C(c1cc(c(cc1)F)Cl)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc(c(c1)Cl)F)C(=O)O)Cc1nnc(o1)C
• InChI: InChI=1S/C13H13ClFN3O3/c1-7-16-17-11(21-7)6-18(2)12(13(19)20)8-3-4-10(15)9(14)5-8/h3-5,12H,6H2,1-2H3,(H,19,20)
• InChIKey: XXHBPOYLVMPTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (3-chloro-4-fluorophenyl)({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• 别名: (3-chloro-4-fluorophenyl){methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.7873256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5800622
• LogD (pH = 7.4): -2.0132124
• Log P: -0.0713777
• 摩尔折射率: 74.7577 cm^3
• 极化性: 27.974432 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.1
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5