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

• ChemBase ID: 355871
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n12c(nnc1C)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2
• Canonical SMILES: COc1cc2c(cc1CN1CCn3c(CC1)nnc3C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-16-24(18-7-5-4-6-8-18)20-14-21(29-3)19(13-22(20)30-16)15-27-10-9-23-26-25-17(2)28(23)12-11-27/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: GKFSCRIWIVFUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-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): 0.72197986
• LogD (pH = 7.4): 2.4251251
• Log P: 2.893828
• Molar Refractivity: 119.3693 cm^3
• Polarizability: 47.111073 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -4.74
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3