N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 613450
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(C(=O)NC(c2n(cnn2)CCOC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H19N5O3/c1-11(16-21-18-10-22(16)7-8-25-2)19-17(24)13-9-15(23)20-14-6-4-3-5-12(13)14/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: KRERNTFQLIQRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.030962143
• LogD (pH = 7.4): -0.03085736
• Log P: -0.030854316
• Molar Refractivity: 95.542 cm^3
• Polarizability: 34.58701 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: -0.2
• LOG S: -2.83
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6