1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 728269
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)Cn1c2c(c(=O)cc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)Cn1ccc(=O)c2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18N4O3/c1-14-22-21(13-24-9-8-18(26)16-4-2-3-5-17(16)24)25(23-14)15-6-7-19-20(12-15)28-11-10-27-19/h2-9,12H,10-11,13H2,1H3
• InChIKey: XGMDDXNXWQFTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.712095
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9601445
• LogD (pH = 7.4): 2.9604123
• Log P: 2.9604156
• 摩尔折射率: 106.3107 cm^3
• 极化性: 39.768307 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3