7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 410048
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: n12c(nnc1CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-32-25-18-22(12-13-24(25)33-20-21-8-4-2-5-9-21)19-30-15-14-26-28-29-27(31(26)17-16-30)23-10-6-3-7-11-23/h2-13,18H,14-17,19-20H2,1H3
• InChIKey: SJJPKFDFJCRADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[4-(benzyloxy)-3-methoxybenzyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9960334
• LogD (pH = 7.4): 3.7446845
• Log P: 4.3564253
• Molar Refractivity: 141.979 cm^3
• Polarizability: 50.619205 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.12
• LOG S: -5.19
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6