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

• ChemBase编号: 494369
• 分子式: C16H19FN2O3S
• 平均质量: 338.3970632
• 单一同位素质量: 338.1100417
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(CCc1scnc1C)C)C(=O)O)F
• InChI: InChI=1S/C16H19FN2O3S/c1-10-14(23-9-18-10)6-7-19(2)15(16(20)21)12-8-11(17)4-5-13(12)22-3/h4-5,8-9,15H,6-7H2,1-3H3,(H,20,21)
• InChIKey: VFYZYMKZGQJDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1514536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19690302
• LogD (pH = 7.4): -0.21653096
• Log P: -0.19690716
• 摩尔折射率: 86.1722 cm^3
• 极化性: 32.886322 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.18
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7