2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 699563
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1C(N(Cc1csc(n1)C)C)C(=O)O)OC
• InChI: InChI=1S/C17H22N2O4S/c1-10-6-13(22-4)15(14(7-10)23-5)16(17(20)21)19(3)8-12-9-24-11(2)18-12/h6-7,9,16H,8H2,1-5H3,(H,20,21)
• InChIKey: MYMDZYNCMSBZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino})acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl){methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1178927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92457443
• LogD (pH = 7.4): -0.7021386
• Log P: 1.5861194
• 摩尔折射率: 92.1377 cm^3
• 极化性: 35.700188 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.39
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7