1-[(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

• ChemBase编号: 311135
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(nc2c(n1C)ccc(c2)OC)SCC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(n2C)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C15H20N2O2S/c1-15(2,3)13(18)9-20-14-16-11-8-10(19-5)6-7-12(11)17(14)4/h6-8H,9H2,1-5H3
• InChIKey: VGIUEAVXLPQMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-[(5-methoxy-1-methyl-1,3-benzodiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
• 别名: 1-[(5-methoxy-1-methyl-1H-benzimidazol-2-yl)thio]-3,3-dimethylbutan-2-one

登记号

• CAS号: 302929-96-0
• MDL号: MFCD00968035

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8917553
• LogD (pH = 7.4): 3.93323
• Log P: 3.9337873
• 摩尔折射率: 82.0463 cm^3
• 极化性: 33.112785 Å^3
• 极化表面积: 44.12 Å^2