4-[2-(2-methoxyphenoxy)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 317487
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: N1(C(=O)CN(C(=O)COc2c(OC)cccc2)CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H31N3O5/c1-18(2)12-26-13-20(31-16-19-8-6-7-11-25-19)14-27(15-23(26)28)24(29)17-32-22-10-5-4-9-21(22)30-3/h4-11,18,20H,12-17H2,1-3H3
• InChIKey: VYHPYGJSRAZYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyphenoxy)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(2-methoxyphenoxy)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-[(2-methoxyphenoxy)acetyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.472706
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5603925
• LogD (pH = 7.4): 1.5684278
• Log P: 1.5685313
• Molar Refractivity: 118.8072 cm^3
• Polarizability: 46.716694 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.82
• LOG S: -1.92
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7