6-[(3-methoxyphenyl)methoxy]-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 396609
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H31N3O5/c1-33-21-9-5-8-20(14-21)18-34-22-15-28(13-12-19-6-3-2-4-7-19)25(31)17-29(16-22)26(32)23-10-11-24(30)27-23/h2-9,14,22-23H,10-13,15-18H2,1H3,(H,27,30)/t22?,23-/m0/s1
• InChIKey: CYEVKDNZCHRZOC-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.211067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2903347
• LogD (pH = 7.4): 1.290276
• Log P: 1.2903354
• Molar Refractivity: 126.5917 cm^3
• Polarizability: 49.25512 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -2.01
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7