1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 313280
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C1CCCC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22-16-24(19-9-4-5-10-19)14-21(27-17-18-8-6-7-13-23-18)15-25(22)20-11-2-1-3-12-20/h6-8,13,19-21H,1-5,9-12,14-17H2
• InChIKey: RZEGJBDOAXYQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-cyclopentyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6934705
• LogD (pH = 7.4): 2.4071262
• Log P: 2.8920739
• Molar Refractivity: 105.7939 cm^3
• Polarizability: 41.9727 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -3.02
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5