7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 564393
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H22N4O/c1-2-4-17(5-3-1)21-23-22-20-8-10-24(11-12-25(20)21)15-16-6-7-19-18(14-16)9-13-26-19/h1-7,14H,8-13,15H2
• InChIKey: UQDMGCISZAZVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43067625
• LogD (pH = 7.4): 2.185901
• Log P: 2.829512
• Molar Refractivity: 114.2128 cm^3
• Polarizability: 39.532673 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.72
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3