N-(2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 618696
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(NC(=O)c2cc3c(OCCO3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)c2c(n1)cccc2
• InChI: InChI=1S/C19H16N2O3/c1-12-10-16(14-4-2-3-5-15(14)20-12)21-19(22)13-6-7-17-18(11-13)24-9-8-23-17/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)
• InChIKey: IGKFRDIAFQFUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(2-methylquinolin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-(2-methyl-4-quinolinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.591806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4601893
• LogD (pH = 7.4): 2.8586633
• Log P: 2.8672879
• 摩尔折射率: 91.0617 cm^3
• 极化性: 35.623272 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.87
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2