N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 518221
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: s1c(nnc1C)SCC(=O)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)cc(c(c2)C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5OS2/c1-8-4-11-12(5-9(8)2)18-13(17-11)6-16-14(21)7-22-15-20-19-10(3)23-15/h4-5H,6-7H2,1-3H3,(H,16,21)(H,17,18)
• InChIKey: YNQGFFWCCZKJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4990079
• LogD (pH = 7.4): 1.8699654
• Log P: 1.8779472
• 摩尔折射率: 93.9457 cm^3
• 极化性: 36.25745 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.879815
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4