2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide

• ChemBase编号: 778727
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C16H16FN5O2S/c1-2-13-20-16(22-21-13)25-8-14(23)18-7-10-5-9-3-4-11(17)6-12(9)19-15(10)24/h3-6H,2,7-8H2,1H3,(H,18,23)(H,19,24)(H,20,21,22)
• InChIKey: RQOHUNFVRLOFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2871728
• LogD (pH = 7.4): 2.231842
• Log P: 2.2879395
• 摩尔折射率: 96.7202 cm^3
• 极化性: 34.836174 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.75
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6