N-({7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 328757
• Molecular Formular: C24H31N5O5
• Molecular Mass: 469.53344
• Monoisotopic Mass: 469.23251912
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H31N5O5/c1-16-19(32-3)7-5-17(23(16)33-4)14-28-10-9-21-26-27-22(29(21)12-11-28)13-25-24(30)20-8-6-18(34-20)15-31-2/h5-8H,9-15H2,1-4H3,(H,25,30)
• InChIKey: CUSQOPTVLDBZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{[7-(2,4-dimethoxy-3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719332
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2254697
• LogD (pH = 7.4): 0.44438186
• Log P: 0.84858364
• Molar Refractivity: 129.0562 cm^3
• Polarizability: 48.074757 Å^3
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.74
• LOG S: -3.99
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 6