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

• ChemBase ID: 519947
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n12c(nnc1CCN(CC2)CC1CC=CCC1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H29N5O2/c28-22(17-29-19-9-5-2-6-10-19)23-15-21-25-24-20-11-12-26(13-14-27(20)21)16-18-7-3-1-4-8-18/h1-3,5-6,9-10,18H,4,7-8,11-17H2,(H,23,28)
• InChIKey: LJYBGDLIWHQIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7030226
• LogD (pH = 7.4): -0.09792812
• Log P: 1.4850979
• Molar Refractivity: 114.7937 cm^3
• Polarizability: 43.19323 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -3.31
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7