N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 505892
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CSc1ncccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CSc1ccccn1
• InChI: InChI=1S/C17H18N4OS/c1-11-6-7-13-14(9-11)21-17(20-13)12(2)19-15(22)10-23-16-5-3-4-8-18-16/h3-9,12H,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UMJUOCOHBIXZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.640675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4804838
• LogD (pH = 7.4): 2.7234244
• Log P: 2.7277143
• 摩尔折射率: 92.3098 cm^3
• 极化性: 36.743587 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5