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

• ChemBase编号: 459535
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1csc(n1)C)C)C(=O)O)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-5-6-14(21-4)13(7-10)15(16(19)20)18(3)8-12-9-22-11(2)17-12/h5-7,9,15H,8H2,1-4H3,(H,19,20)
• InChIKey: OLMPGERSJWIDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2394042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.074966
• LogD (pH = 7.4): -0.4568281
• Log P: 1.3874967
• 摩尔折射率: 85.6745 cm^3
• 极化性: 33.159393 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