2-(2-fluoro-4-methylphenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 502552
• 分子式: C16H19FN2O2S
• 平均质量: 322.3976632
• 单一同位素质量: 322.11512708
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C16H19FN2O2S/c1-10-4-5-12(13(17)8-10)15(16(20)21)19(3)7-6-14-11(2)18-9-22-14/h4-5,8-9,15H,6-7H2,1-3H3,(H,20,21)
• InChIKey: WXPQCHDROZZRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2-fluoro-4-methylphenyl)({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: (2-fluoro-4-methylphenyl){methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3252159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4761017
• LogD (pH = 7.4): 0.46177316
• Log P: 0.47632354
• 摩尔折射率: 84.7502 cm^3
• 极化性: 32.09286 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.29
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6