6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 462791
• Molecular Formular: C24H28N4O6
• Molecular Mass: 468.50232
• Monoisotopic Mass: 468.20088464
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C24H28N4O6/c1-32-20-7-4-5-18(11-20)17-34-21-13-27(12-19-6-2-3-8-25-19)23(30)16-28(14-21)22(29)15-26-9-10-33-24(26)31/h2-8,11,21H,9-10,12-17H2,1H3
• InChIKey: RGDQBLHWHWRAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.238342
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.08027283
• LogD (pH = 7.4): 0.09772919
• Log P: 0.0979567
• Molar Refractivity: 121.0683 cm^3
• Polarizability: 47.26604 Å^3
• Polar Surface Area: 101.51 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: 2.52
• LOG S: -1.17
• Polar Surface Area: 101.51 Å^2
• Rotatable Bonds: 7