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

• ChemBase编号: 658529
• 分子式: C15H17FN2O3S
• 平均质量: 324.3704832
• 单一同位素质量: 324.09439163
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H17FN2O3S/c1-9-17-11(8-22-9)7-18(2)14(15(19)20)12-5-4-10(16)6-13(12)21-3/h4-6,8,14H,7H2,1-3H3,(H,19,20)
• InChIKey: NGSSIPJTTOVCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.100446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61418736
• LogD (pH = 7.4): -0.94628984
• Log P: 1.1166154
• 摩尔折射率: 80.8497 cm^3
• 极化性: 31.136778 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.07
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6