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

• ChemBase编号: 429838
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1nc(sc1CCNC(=O)c1c(c(O)ccc1)C)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C13H15N3O2S/c1-8-10(4-3-5-11(8)17)13(18)14-7-6-12-16-15-9(2)19-12/h3-5,17H,6-7H2,1-2H3,(H,14,18)
• InChIKey: GKYHNTSEGYIPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.283522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1901071
• LogD (pH = 7.4): 1.1845734
• Log P: 1.1901814
• 摩尔折射率: 75.4661 cm^3
• 极化性: 27.537222 Å^3
• 极化表面积: 75.11 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: 1.09
• LOG S: -1.57
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4