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

• ChemBase ID: 341317
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)C1OCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C20H28N4O2/c1-14-12-18(25-3)15(2)11-16(14)13-23-7-6-19-21-22-20(24(19)9-8-23)17-5-4-10-26-17/h11-12,17H,4-10,13H2,1-3H3
• InChIKey: UBQWQVJHILFCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-methoxy-2,5-dimethylbenzyl)-3-(tetrahydro-2-furanyl)-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): -0.018360766
• LogD (pH = 7.4): 1.7329273
• Log P: 2.3583927
• Molar Refractivity: 104.0644 cm^3
• Polarizability: 39.075714 Å^3
• Polar Surface Area: 52.41 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: 1.4
• LOG S: -3.07
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3