N-(4-butanamido-3-methoxyphenyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 546674
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-3-6-20(26)24-16-10-9-13(11-19(16)28-2)22-21(27)17-12-18(25)14-7-4-5-8-15(14)23-17/h4-5,7-12H,3,6H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: FEKUUOLNIKIGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.302776
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2305562
• LogD (pH = 7.4): 2.910901
• Log P: 3.237002
• 摩尔折射率: 111.1554 cm^3
• 极化性: 39.795868 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.92
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 6