N-[4-(1-benzofuran-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]butanamide

• ChemBase ID: 704148
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)CCC)cc3)oc2c(c1)cccc2
• Canonical SMILES: CCCC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-2-5-20(24)22-14-8-9-15-16(12-21(25)23-17(15)11-14)19-10-13-6-3-4-7-18(13)26-19/h3-4,6-11,16H,2,5,12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: NABMXMMORSKAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.352609
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3214276
• LogD (pH = 7.4): 3.321427
• Log P: 3.3214276
• Molar Refractivity: 101.716 cm^3
• Polarizability: 38.84928 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.72
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4