2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 472622
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: n1c(scc1CC(=O)NCC1(CO)CCOCC1)SCC
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C14H22N2O3S2/c1-2-20-13-16-11(8-21-13)7-12(18)15-9-14(10-17)3-5-19-6-4-14/h8,17H,2-7,9-10H2,1H3,(H,15,18)
• InChIKey: DVIZVQSEDNDNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.738835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1568671
• LogD (pH = 7.4): 1.1568841
• Log P: 1.1568843
• 摩尔折射率: 85.4172 cm^3
• 极化性: 33.29055 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.2
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7