N-(3-chloro-4-propanamidophenyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 859604
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H16ClN3O3/c1-2-18(25)23-15-8-7-11(9-13(15)20)21-19(26)16-10-17(24)12-5-3-4-6-14(12)22-16/h3-10H,2H2,1H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: HXKYXMKGOINGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.303279
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.547711
• LogD (pH = 7.4): 3.228299
• Log P: 3.5541492
• 摩尔折射率: 104.896 cm^3
• 极化性: 37.334694 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4