2-(2,4-difluorophenyl)-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 761828
• 分子式: C14H14F2N2O2S
• 平均质量: 312.3349664
• 单一同位素质量: 312.07440514
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: CN(C(c1ccc(cc1F)F)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C14H14F2N2O2S/c1-8-17-10(7-21-8)6-18(2)13(14(19)20)11-4-3-9(15)5-12(11)16/h3-5,7,13H,6H2,1-2H3,(H,19,20)
• InChIKey: WGXMSVQDCYYAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0283244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8826835
• LogD (pH = 7.4): -0.6922381
• Log P: 1.5459517
• 摩尔折射率: 74.6029 cm^3
• 极化性: 28.359459 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5