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

• ChemBase ID: 441065
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CCc2n(cnn2)CC1)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1CN1CCn3c(CC1)nnc3)oc(c2c1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-23(17-6-4-3-5-7-17)19-13-20(28-2)18(12-21(19)29-16)14-26-9-8-22-25-24-15-27(22)11-10-26/h3-7,12-13,15H,8-11,14H2,1-2H3
• InChIKey: SKXBPRADTGXCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)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]-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]-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): 0.6955105
• LogD (pH = 7.4): 2.3659027
• Log P: 2.7707632
• Molar Refractivity: 114.9286 cm^3
• Polarizability: 45.345596 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: 3.16
• LOG S: -4.47
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3