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

• ChemBase ID: 600190
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C20H28N4O3/c1-14-16(25-2)7-6-15(19(14)26-3)13-23-9-8-18-21-22-20(24(18)11-10-23)17-5-4-12-27-17/h6-7,17H,4-5,8-13H2,1-3H3
• InChIKey: UGSKZNLUBKECDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,4-dimethoxy-3-methylbenzyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): -0.26981637
• LogD (pH = 7.4): 1.3528156
• Log P: 1.6873001
• Molar Refractivity: 105.4864 cm^3
• Polarizability: 39.84149 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.04
• LOG S: -2.46
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 3