N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 488667
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(c(nnc1)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C17H21N5O3/c1-3-22-10-19-21-15(22)6-7-18-17(24)13-9-16(23)20-14-5-4-11(25-2)8-12(13)14/h4-5,8,10,13H,3,6-7,9H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: BDUXMGSFMYQTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46552166
• LogD (pH = 7.4): -0.46536192
• Log P: -0.4653598
• Molar Refractivity: 95.0632 cm^3
• Polarizability: 34.752876 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -2.74
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6