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

• ChemBase ID: 320539
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H35N5O3/c1-20(2)26(28-25(33)19-34-3)27-30-29-24-13-14-31(15-16-32(24)27)17-21-9-11-23(12-10-21)35-18-22-7-5-4-6-8-22/h4-12,20,26H,13-19H2,1-3H3,(H,28,33)
• InChIKey: BANOGZARKTZRFM-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)-2-methylpropyl]-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)-2-methylpropyl]-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}-2-methylpropyl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3585902
• LogD (pH = 7.4): 2.1182916
• Log P: 2.7892456
• Molar Refractivity: 137.6013 cm^3
• Polarizability: 52.597958 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.22
• LOG S: -4.03
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8