N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide

• ChemBase ID: 332721
• Molecular Formular: C27H36N6O2
• Molecular Mass: 476.61374
• Monoisotopic Mass: 476.28997442
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)CC
• InChI: InChI=1S/C27H36N6O2/c1-4-32(5-2)23-13-11-22(12-14-23)19-31-16-15-25-29-30-27(33(25)18-17-31)21(3)28-26(34)20-35-24-9-7-6-8-10-24/h6-14,21H,4-5,15-20H2,1-3H3,(H,28,34)
• InChIKey: NZHSZIZFTNUXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-phenoxyacetamide
• Synonyms: N-(1-{7-[4-(diethylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.499045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.022402523
• LogD (pH = 7.4): 2.1331732
• Log P: 2.8476334
• Molar Refractivity: 140.9644 cm^3
• Polarizability: 53.050545 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.91
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7