N-[4-(furan-3-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbenzamide

• ChemBase ID: 319935
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)c1cc(ccc1)C)c2)c1cocc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cocc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C21H18N2O3/c1-13-3-2-4-14(9-13)21(25)22-16-5-6-17-18(15-7-8-26-12-15)11-20(24)23-19(17)10-16/h2-10,12,18H,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OFWZAOVCJKRJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-3-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbenzamide
• IUPAC Traditional name: N-[4-(furan-3-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-methylbenzamide
• Synonyms: N-[4-(3-furyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6829937
• LogD (pH = 7.4): 3.6829932
• Log P: 3.6829937
• Molar Refractivity: 101.9176 cm^3
• Polarizability: 37.144077 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.32
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3