N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 396803
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5OS2/c1-12-19-20-16(24-12)23-10-8-17-14(22)11-21-9-7-18-15(21)13-5-3-2-4-6-13/h2-7,9H,8,10-11H2,1H3,(H,17,22)
• InChIKey: IBEZXRDCEDYAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.665624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1881615
• LogD (pH = 7.4): 1.7318659
• Log P: 1.7505523
• 摩尔折射率: 108.1109 cm^3
• 极化性: 37.33969 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7