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

• ChemBase ID: 793479
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1nccn1CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H19N5O3/c1-24-11-3-4-14-12(9-11)13(10-15(22)19-14)16(23)17-5-2-7-21-8-6-18-20-21/h3-4,6,8-9,13H,2,5,7,10H2,1H3,(H,17,23)(H,19,22)
• InChIKey: VZMGCLIFHBFOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09291724
• LogD (pH = 7.4): -0.09290979
• Log P: -0.09290962
• Molar Refractivity: 99.8227 cm^3
• Polarizability: 32.99555 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: -0.41
• LOG S: -2.56
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6