1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 793069
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)CN(Cc2c(OCC=C)cccc2)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C27H35N3O4/c1-2-13-33-26-9-4-3-7-23(26)17-29-18-25(34-21-24-8-5-6-12-28-24)19-30(27(31)20-29)16-22-10-14-32-15-11-22/h2-9,12,22,25H,1,10-11,13-21H2
• InChIKey: VSAOXNNZHIGEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[2-(allyloxy)benzyl]-6-(2-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5288488
• LogD (pH = 7.4): 2.4191196
• Log P: 2.45794
• Molar Refractivity: 131.8985 cm^3
• Polarizability: 51.578377 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.68
• LOG S: -2.02
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 10