4-{[2-(furan-2-yl)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 370318
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)CN(Cc2c(c3occc3)cccc2)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H25N3O3/c1-28-20-15-25(14-19-7-2-3-8-21(19)22-9-5-11-29-22)17-23(27)26(16-20)13-18-6-4-10-24-12-18/h2-12,20H,13-17H2,1H3
• InChIKey: OIDXIVSKLMCQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(furan-2-yl)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{[2-(furan-2-yl)phenyl]methyl}-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 4-[2-(2-furyl)benzyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5135753
• LogD (pH = 7.4): 1.9356313
• Log P: 2.0885746
• Molar Refractivity: 111.0284 cm^3
• Polarizability: 44.271255 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -0.91
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5