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

• ChemBase ID: 440861
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H31N5O2/c31-25(21-9-15-32-16-10-21)26-11-7-23-27-28-24-8-12-29(13-14-30(23)24)18-19-5-6-20-3-1-2-4-22(20)17-19/h1-6,17,21H,7-16,18H2,(H,26,31)
• InChIKey: LSOXIIJEPFFBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86840785
• LogD (pH = 7.4): 0.8947301
• Log P: 1.5878011
• Molar Refractivity: 126.4829 cm^3
• Polarizability: 49.1098 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -4.16
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6