3-methoxy-5-[({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)carbamoyl]benzoic acid

• ChemBase编号: 504989
• 分子式: C15H16N2O4S2
• 平均质量: 352.42854
• 单一同位素质量: 352.055149
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(C(=O)O)cc(c1)OC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C15H16N2O4S2/c1-21-12-4-9(3-10(5-12)15(19)20)14(18)16-6-11-7-23-13(17-11)8-22-2/h3-5,7H,6,8H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: MCDROKGQHGJRNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6506877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10109964
• LogD (pH = 7.4): -1.5771675
• Log P: 1.748851
• 摩尔折射率: 89.9722 cm^3
• 极化性: 34.060234 Å^3
• 极化表面积: 88.52 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7