N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,6-dihydroxybenzamide

• ChemBase编号: 481160
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: n1c(c(sc1C)CNC(=O)c1c(O)cccc1O)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C14H16N2O3S/c1-3-9-12(20-8(2)16-9)7-15-14(19)13-10(17)5-4-6-11(13)18/h4-6,17-18H,3,7H2,1-2H3,(H,15,19)
• InChIKey: PYLGKXGOHLZBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,6-dihydroxybenzamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,6-dihydroxybenzamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,6-dihydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.037526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2084928
• LogD (pH = 7.4): 3.1208766
• Log P: 3.2111075
• 摩尔折射率: 77.2591 cm^3
• 极化性: 29.002644 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.52
• LOG S: -3.76
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4