6-methoxy-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 758015
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C18H23N5O4/c1-26-7-3-6-23-11-20-22-16(23)10-19-18(25)14-9-17(24)21-15-5-4-12(27-2)8-13(14)15/h4-5,8,11,14H,3,6-7,9-10H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: GYQKTOKEXIVBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0463146
• LogD (pH = 7.4): -1.0461992
• Log P: -1.0461962
• Molar Refractivity: 101.5241 cm^3
• Polarizability: 37.31267 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.6
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8