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

• ChemBase编号: 757782
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C16H20N2O2S2/c1-11-13(22-10-17-11)8-9-18(2)15(16(19)20)12-6-4-5-7-14(12)21-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)
• InChIKey: HJPJWTHKHDJOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2756057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43999493
• LogD (pH = 7.4): 0.43615186
• Log P: 0.44052628
• 摩尔折射率: 92.2515 cm^3
• 极化性: 35.507 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7