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

• ChemBase编号: 784923
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: n1c(csc1C)CN(C(c1cc(c(cc1)OC)C)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1C)C(N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H20N2O3S/c1-10-7-12(5-6-14(10)21-4)15(16(19)20)18(3)8-13-9-22-11(2)17-13/h5-7,9,15H,8H2,1-4H3,(H,19,20)
• InChIKey: ZMLIZBOAFOSGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.199869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8427456
• LogD (pH = 7.4): -0.4431558
• Log P: 0.9479299
• 摩尔折射率: 85.6745 cm^3
• 极化性: 33.160553 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: 3.21
• LOG S: -6.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6