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

• ChemBase ID: 475063
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N5O2/c30-24(21-9-4-16-31-21)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-8,21H,4,9-17H2,(H,25,30)
• InChIKey: KTDVMZBCPDMGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8343806
• LogD (pH = 7.4): 0.9273248
• Log P: 1.6104275
• Molar Refractivity: 121.4719 cm^3
• Polarizability: 47.26696 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: 0.89
• LOG S: -3.6
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6