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

• ChemBase编号: 386388
• 分子式: C14H13FN4OS2
• 平均质量: 336.4076232
• 单一同位素质量: 336.05148128
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H13FN4OS2/c1-8-6-21-14(17-8)22-7-13(20)16-5-12-18-10-3-2-9(15)4-11(10)19-12/h2-4,6H,5,7H2,1H3,(H,16,20)(H,18,19)
• InChIKey: JIEAGIXZNQXSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.446031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7575804
• LogD (pH = 7.4): 1.8839245
• Log P: 1.8858584
• 摩尔折射率: 84.1077 cm^3
• 极化性: 33.276833 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: 2.98
• LOG S: -4.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5