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

• ChemBase ID: 457907
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: n12c(nnc1CCN(C(=O)c1cc(cc(c1)C)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N5O3/c1-14-9-15(2)11-17(10-14)21(28)25-5-3-18-23-24-19(26(18)7-6-25)12-22-20(27)16-4-8-29-13-16/h9-11,16H,3-8,12-13H2,1-2H3,(H,22,27)
• InChIKey: ZFTFAMHVCJYCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45603272
• LogD (pH = 7.4): 0.45608705
• Log P: 0.45608884
• Molar Refractivity: 110.9898 cm^3
• Polarizability: 41.115097 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.944902

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -4.22
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4