N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 398923
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H20N4OS2/c1-11-4-5-13-14(8-11)20-17(19-13)23-9-16(22)21(3)7-6-15-12(2)18-10-24-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: FFEHKNPKHRYVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.663237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7764995
• LogD (pH = 7.4): 2.8272872
• Log P: 2.8281882
• 摩尔折射率: 99.1517 cm^3
• 极化性: 39.01262 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6