2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

• ChemBase编号: 374304
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c1-3-5-10-16-22-24(19(27)23(16)4-2)12-18(26)21-15-11-17(25)20-14-9-7-6-8-13(14)15/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: WJYDTQCELFIHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.202812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6889839
• LogD (pH = 7.4): 1.6889833
• Log P: 1.6889839
• 摩尔折射率: 101.6261 cm^3
• 极化性: 38.32503 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 7