6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 505741
• 分子式: C15H15FN4OS
• 平均质量: 318.3692032
• 单一同位素质量: 318.09506034
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H15FN4OS/c1-9-13(22-8-17-9)5-6-20(2)15(21)14-18-11-4-3-10(16)7-12(11)19-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
• InChIKey: PNVNENUMNGDFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.400113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0124507
• LogD (pH = 7.4): 1.9773784
• Log P: 2.01348
• 摩尔折射率: 82.5959 cm^3
• 极化性: 31.832958 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: 1.9
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4