2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 558855
• 分子式: C16H17N3O3S2
• 平均质量: 363.45448
• 单一同位素质量: 363.07113342
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C16H17N3O3S2/c1-10-18-12-7-11(3-4-14(12)24-10)21-9-15-19-13(8-22-15)16(20)17-5-6-23-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,20)
• InChIKey: YNOHHUYBVBLULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(methylthio)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.207288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.067763
• LogD (pH = 7.4): 2.070886
• Log P: 2.070932
• 摩尔折射率: 93.4106 cm^3
• 极化性: 36.92276 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.96
• LOG S: -4.96
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6