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

• ChemBase编号: 764188
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: s1c(nnc1C)SCC(=O)NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)CSc2nnc(s2)C)ccc1O
• InChI: InChI=1S/C14H17N3O3S2/c1-9-16-17-14(22-9)21-8-13(19)15-6-5-10-3-4-11(18)12(7-10)20-2/h3-4,7,18H,5-6,8H2,1-2H3,(H,15,19)
• InChIKey: ZRRKVHAETYKEGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.3191044
• 摩尔折射率: 88.8249 cm^3
• 极化性: 33.449734 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.945092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3190866
• LogD (pH = 7.4): 1.3178763

Provided by Chembridge

• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2