N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide

• ChemBase ID: 500539
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C25H30N6O3/c1-3-17-4-5-21-19(13-17)20(12-16(2)27-21)25(33)30-8-6-22-28-29-23(31(22)10-9-30)14-26-24(32)18-7-11-34-15-18/h4-5,12-13,18H,3,6-11,14-15H2,1-2H3,(H,26,32)
• InChIKey: XHXZENNKGKFGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-({7-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.67124915
• LogD (pH = 7.4): 0.67619646
• Log P: 0.67626095
• Molar Refractivity: 129.0624 cm^3
• Polarizability: 49.537727 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.09
• LOG S: -5.16
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4