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

• ChemBase ID: 452348
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-5-19-21(16(4)30-24-19)22(28)26-12-18(29-14-17-8-6-7-9-23-17)11-25(10-15(2)3)20(27)13-26/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: FUWLRBUWORIILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.433308
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4513404
• LogD (pH = 7.4): 1.4593827
• Log P: 1.4594861
• Molar Refractivity: 112.8625 cm^3
• Polarizability: 42.846672 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -3.13
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5