1-cyclohexyl-4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 390199
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H30N4O4/c32-26-18-30(27(33)24-15-25(35-29-24)21-7-3-1-4-8-21)16-23(34-19-20-11-13-28-14-12-20)17-31(26)22-9-5-2-6-10-22/h1,3-4,7-8,11-15,22-23H,2,5-6,9-10,16-19H2
• InChIKey: JSRSNGATTNYRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-(5-phenyl-1,2-oxazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(5-phenyl-3-isoxazolyl)carbonyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399961
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7501636
• LogD (pH = 7.4): 2.8530602
• Log P: 2.8545911
• Molar Refractivity: 130.9283 cm^3
• Polarizability: 51.343285 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.52
• LOG S: -4.33
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6