N-[3-(furan-2-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 585746
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c12C(C(=O)NCCCc3occc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C18H20N2O4/c1-23-13-6-7-16-14(10-13)15(11-17(21)20-16)18(22)19-8-2-4-12-5-3-9-24-12/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BGPFIVMTBKAEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3604677
• LogD (pH = 7.4): 1.3604677
• Log P: 1.3604677
• Molar Refractivity: 90.1214 cm^3
• Polarizability: 33.894463 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.83
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 6