2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 524533
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: n1c(scc1CC(=O)N1CC(COCC1)CO)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C13H20N2O3S2/c1-2-19-13-14-11(9-20-13)5-12(17)15-3-4-18-8-10(6-15)7-16/h9-10,16H,2-8H2,1H3
• InChIKey: WHBMNNLNMXIGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: (4-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0067102
• LogD (pH = 7.4): 1.006727
• Log P: 1.0067272
• 摩尔折射率: 80.7718 cm^3
• 极化性: 31.460924 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5