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

• ChemBase编号: 488864
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(NCc1nccn1C)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C15H17N5OS/c1-10-3-4-11-12(7-10)19-15(18-11)22-9-14(21)17-8-13-16-5-6-20(13)2/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: UCVASKAKUQILNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.661891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96826243
• LogD (pH = 7.4): 1.5528142
• Log P: 1.5716211
• 摩尔折射率: 86.9841 cm^3
• 极化性: 34.37201 Å^3
• 极化表面积: 75.6 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: 1.91
• LOG S: -3.13
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5