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

• ChemBase编号: 523858
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(O)cccc1O
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)CCc1scnc1C
• InChI: InChI=1S/C14H16N2O3S/c1-9-12(20-8-15-9)6-7-16(2)14(19)13-10(17)4-3-5-11(13)18/h3-5,8,17-18H,6-7H2,1-2H3
• InChIKey: XMMDRLLFYYLADH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.0262575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.898235
• LogD (pH = 7.4): 2.8074725
• Log P: 2.8998444
• 摩尔折射率: 77.9536 cm^3
• 极化性: 29.080929 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.33
• LOG S: -1.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4