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

• ChemBase编号: 844846
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: c1(c(nns1)C)CN(C(=O)c1c(O)cccc1O)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)Cc1snnc1C
• InChI: InChI=1S/C12H13N3O3S/c1-7-10(19-14-13-7)6-15(2)12(18)11-8(16)4-3-5-9(11)17/h3-5,16-17H,6H2,1-2H3
• InChIKey: SMHXTGZFRJZDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.021831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5398324
• LogD (pH = 7.4): 2.4479015
• Log P: 2.541128
• 摩尔折射率: 72.1778 cm^3
• 极化性: 26.452879 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.74
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3