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

• ChemBase编号: 766990
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C11H15N5OS2/c1-7-4-12-9(13-7)5-16(3)10(17)6-18-11-15-14-8(2)19-11/h4H,5-6H2,1-3H3,(H,12,13)
• InChIKey: HGSWADAIUMXVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8270581
• LogD (pH = 7.4): -0.217793
• Log P: -0.19857758
• 摩尔折射率: 77.3958 cm^3
• 极化性: 28.916992 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.33
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5