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

• ChemBase ID: 315378
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H30N4O5/c1-4-23-25(18(2)35-28-23)26(32)30-15-22(34-17-20-6-5-11-27-12-20)14-29(24(31)16-30)13-19-7-9-21(33-3)10-8-19/h5-12,22H,4,13-17H2,1-3H3
• InChIKey: NUCYDFCVVTUUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388521
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6403586
• LogD (pH = 7.4): 1.6996875
• Log P: 1.700513
• Molar Refractivity: 130.7163 cm^3
• Polarizability: 49.42447 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.97
• LOG S: -3.32
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6