3-(2-methoxyphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one

• ChemBase ID: 792740
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n12c(nnc1)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCn2c(CC1)nnc2
• InChI: InChI=1S/C16H20N4O2/c1-22-14-5-3-2-4-13(14)6-7-16(21)19-9-8-15-18-17-12-20(15)11-10-19/h2-5,12H,6-11H2,1H3
• InChIKey: JCGORYNJJAFPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-{5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• Synonyms: 7-[3-(2-methoxyphenyl)propanoyl]-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): 0.54602486
• LogD (pH = 7.4): 0.5461808
• Log P: 0.54618275
• Molar Refractivity: 84.7831 cm^3
• Polarizability: 31.75453 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -2.24
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3