N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 740688
• 分子式: C16H16FN3OS
• 平均质量: 317.3811432
• 单一同位素质量: 317.09981137
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)c1sccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccs1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H16FN3OS/c1-2-20(16(21)14-4-3-9-22-14)8-7-15-18-12-6-5-11(17)10-13(12)19-15/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)
• InChIKey: YCFNNCIBRCJGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7744918
• LogD (pH = 7.4): 3.0006223
• Log P: 3.00454
• 摩尔折射率: 84.3342 cm^3
• 极化性: 32.767197 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5