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

• ChemBase编号: 574354
• 分子式: C17H13FN4OS2
• 平均质量: 372.4397232
• 单一同位素质量: 372.05148128
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H13FN4OS2/c1-22(8-15-19-11-5-4-10(18)7-12(11)20-15)17(23)13-9-25-16(21-13)14-3-2-6-24-14/h2-7,9H,8H2,1H3,(H,19,20)
• InChIKey: AKNOBPPTKHIMSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.068975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1946886
• LogD (pH = 7.4): 3.3420374
• Log P: 3.3443992
• 摩尔折射率: 104.8242 cm^3
• 极化性: 37.17979 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: 2.65
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4