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

• ChemBase编号: 846803
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: n1c(csc1C)CN(C(c1cc(SC)ccc1)C(=O)O)C
• Canonical SMILES: CSc1cccc(c1)C(N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H18N2O2S2/c1-10-16-12(9-21-10)8-17(2)14(15(18)19)11-5-4-6-13(7-11)20-3/h4-7,9,14H,8H2,1-3H3,(H,18,19)
• InChIKey: ORPWUYXCXIBZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.46
• 极化表面积: 53.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.1824434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.145513
• LogD (pH = 7.4): -0.17793621
• Log P: 1.2741516
• 摩尔折射率: 86.929 cm^3
• 极化性: 33.74714 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6