N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)oxolane-3-carboxamide

• ChemBase编号: 402592
• 分子式: C11H16N2O2S2
• 平均质量: 272.38694
• 单一同位素质量: 272.06531976
• SMILES: n1c(csc1CSC)CNC(=O)C1COCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1COCC1
• InChI: InChI=1S/C11H16N2O2S2/c1-16-7-10-13-9(6-17-10)4-12-11(14)8-2-3-15-5-8/h6,8H,2-5,7H2,1H3,(H,12,14)
• InChIKey: HXXGMSADLYPLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)oxolane-3-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.587174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5270596
• LogD (pH = 7.4): 0.5271086
• Log P: 0.5271095
• 摩尔折射率: 69.578 cm^3
• 极化性: 27.125008 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5