2-ethyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 840942
• 分子式: C16H17FN4OS
• 平均质量: 332.3957832
• 单一同位素质量: 332.1107104
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C16H17FN4OS/c1-4-14-18-9(2)15(23-14)16(22)21(3)8-13-19-11-6-5-10(17)7-12(11)20-13/h5-7H,4,8H2,1-3H3,(H,19,20)
• InChIKey: SBJPRGUIQWXZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0942576
• LogD (pH = 7.4): 2.2416782
• Log P: 2.244041
• 摩尔折射率: 86.6479 cm^3
• 极化性: 33.59078 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4