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

• ChemBase ID: 514507
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(18-30-20-9-5-2-6-10-20)24-13-11-21-25-26-22-12-14-27(15-16-28(21)22)17-19-7-3-1-4-8-19/h1-10H,11-18H2,(H,24,29)
• InChIKey: LNKUOCLDUMQZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8907113
• LogD (pH = 7.4): 0.88273734
• Log P: 1.6942221
• Molar Refractivity: 117.2441 cm^3
• Polarizability: 44.546154 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -3.56
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8