2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide

• ChemBase编号: 720499
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCSc1nnc(s1)C)O
• InChI: InChI=1S/C14H17N3O3S2/c1-9-16-17-14(22-9)21-7-3-6-15-13(19)11-8-10(20-2)4-5-12(11)18/h4-5,8,18H,3,6-7H2,1-2H3,(H,15,19)
• InChIKey: JIDBQYDIYRGRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• 别名: 2-hydroxy-5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.624865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2044802
• LogD (pH = 7.4): 2.1798432
• Log P: 2.204806
• 摩尔折射率: 89.4849 cm^3
• 极化性: 33.241257 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.08
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7