6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 864873
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5O3/c1-27-12-6-7-15-13(9-12)14(10-18(25)21-15)19(26)20-11-17-23-22-16-5-3-2-4-8-24(16)17/h6-7,9,14H,2-5,8,10-11H2,1H3,(H,20,26)(H,21,25)
• InChIKey: FJOWJJJIEHLJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17964153
• LogD (pH = 7.4): 0.18001842
• Log P: 0.18002453
• Molar Refractivity: 102.1532 cm^3
• Polarizability: 37.625046 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4