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

• ChemBase ID: 551737
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)CC1CCCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C23H33N5O2/c29-23(18-30-20-9-5-2-6-10-20)24-13-11-21-25-26-22-12-14-27(15-16-28(21)22)17-19-7-3-1-4-8-19/h2,5-6,9-10,19H,1,3-4,7-8,11-18H2,(H,24,29)
• InChIKey: OSEOFOGCZTUIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{2-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• Synonyms: N-{2-[7-(cyclohexylmethyl)-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: 14.883475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1070367
• LogD (pH = 7.4): 0.49554506
• Log P: 2.0840323
• Molar Refractivity: 118.3765 cm^3
• Polarizability: 45.276928 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -3.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8