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

• ChemBase ID: 442325
• Molecular Formular: C28H37N5O3
• Molecular Mass: 491.62508
• Monoisotopic Mass: 491.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C28H37N5O3/c1-21(2)17-25(29-27(34)20-35-3)28-31-30-26-13-14-32(15-16-33(26)28)18-22-9-11-24(12-10-22)36-19-23-7-5-4-6-8-23/h4-12,21,25H,13-20H2,1-3H3,(H,29,34)
• InChIKey: UDDBUPJPIMJNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.72517926
• LogD (pH = 7.4): 2.4848864
• Log P: 3.1558604
• Molar Refractivity: 142.2793 cm^3
• Polarizability: 54.43927 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.74
• LOG S: -4.72
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9