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

• ChemBase ID: 546674
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanamido-3-methoxyphenyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-(4-butanamido-3-methoxyphenyl)-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-[4-(butyrylamino)-3-methoxyphenyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.302776
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2305562
• LogD (pH = 7.4): 2.910901
• Log P: 3.237002
• Molar Refractivity: 111.1554 cm^3
• Polarizability: 39.795868 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.11
• LOG S: -2.92
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 6