4-(furan-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 348774
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: N1(C(=O)c2occc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C26H28N2O5/c1-31-22-10-5-9-21(15-22)19-33-23-16-27(13-12-20-7-3-2-4-8-20)25(29)18-28(17-23)26(30)24-11-6-14-32-24/h2-11,14-15,23H,12-13,16-19H2,1H3
• InChIKey: DPGSVYRWECBAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 4-(2-furoyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.429928
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8710804
• LogD (pH = 7.4): 2.8710804
• Log P: 2.8710804
• Molar Refractivity: 124.209 cm^3
• Polarizability: 47.648766 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.52
• LOG S: -3.97
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7