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

• ChemBase ID: 368428
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-20-26(27(30-36-20)21-10-4-2-5-11-21)28(34)31-16-24(35-19-22-12-8-9-15-29-22)17-32(25(33)18-31)23-13-6-3-7-14-23/h2,4-5,8-12,15,23-24H,3,6-7,13-14,16-19H2,1H3
• InChIKey: KUFIZGGAQFBSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.401989
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2074833
• LogD (pH = 7.4): 3.2155197
• Log P: 3.2156231
• Molar Refractivity: 135.6783 cm^3
• Polarizability: 53.10176 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: 4.64
• LOG S: -3.82
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6