4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 663474
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(n(nc(n1)CC)c1cc2c(OCCO2)cc1)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCc1nn(c(n1)C1CC(=O)Nc2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O3/c1-2-19-23-21(15-12-20(26)22-16-6-4-3-5-14(15)16)25(24-19)13-7-8-17-18(11-13)28-10-9-27-17/h3-8,11,15H,2,9-10,12H2,1H3,(H,22,26)
• InChIKey: MHLCQPZOLMCLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.726307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1389408
• LogD (pH = 7.4): 3.1389594
• Log P: 3.13896
• 摩尔折射率: 106.0253 cm^3
• 极化性: 40.01695 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.28
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3