(4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

• ChemBase编号: 798405
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: C(O)c1cnc(c(c1OC)C)CS(=O)c1[nH]c2c(n1)ccc(c2)OC
• Canonical SMILES: COc1c(CO)cnc(c1C)CS(=O)c1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
• InChIKey: CMZHQFXXAAIBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol
• IUPAC传统名: {4-methoxy-6-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol
• 别名: (4-methoxy-6-((6-methoxy-1h-benzimidazol-2-yl)sulfinylmethyl)-5-methylpyridin-3-yl)methanol

登记号

• CAS号: 92340-57-3

理论计算性质

• Acid pKa: 9.294143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1415924
• LogD (pH = 7.4): 1.1477684
• Log P: 1.152738
• 摩尔折射率: 95.437 cm^3
• 极化性: 38.048622 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%