N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

• ChemBase ID: 376383
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CNC(=O)Cc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C24H27N5O4/c1-31-19-11-18(12-20-24(19)33-16-32-20)15-28-8-7-21-26-27-22(29(21)10-9-28)14-25-23(30)13-17-5-3-2-4-6-17/h2-6,11-12H,7-10,13-16H2,1H3,(H,25,30)
• InChIKey: UDCGSUFRHTYYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC Traditional name: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• Synonyms: N-({7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122727
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0181298
• LogD (pH = 7.4): 0.70832574
• Log P: 1.2402078
• Molar Refractivity: 123.5346 cm^3
• Polarizability: 47.03099 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.73
• LOG S: -3.0
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6