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

• ChemBase ID: 398890
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H28N6O2/c30-23(19-7-3-15-31-19)25-11-8-20-26-27-21-9-12-28(13-14-29(20)21)16-18-5-1-4-17-6-2-10-24-22(17)18/h1-2,4-6,10,19H,3,7-9,11-16H2,(H,25,30)
• InChIKey: OKUZPZIWHHWHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: -0.38
• LOG S: -3.51
• Polar Surface Area: 85.17 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.952076
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5978371
• LogD (pH = 7.4): 0.15449089
• Log P: 0.7786054
• Molar Refractivity: 118.943 cm^3
• Polarizability: 46.374798 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6