N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 733602
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-18-10-15(14-6-2-3-7-16(14)21-18)19(23)20-13-9-12-5-1-4-8-17(12)24-11-13/h1-8,10,13H,9,11H2,(H,20,23)(H,21,22)
• InChIKey: XGZGFBAXDHAMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.363804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.248668
• LogD (pH = 7.4): 2.2486677
• Log P: 2.2486682
• 摩尔折射率: 91.5293 cm^3
• 极化性: 34.25911 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2