4-{[5-(hydroxymethyl)furan-2-yl]methyl}-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 410583
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: N1(C(=O)CN(Cc2oc(cc2)CO)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccc(o2)CO)CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C23H32N2O5/c1-17(2)10-25-13-22(29-16-18-5-4-6-19(9-18)28-3)12-24(14-23(25)27)11-20-7-8-21(15-26)30-20/h4-9,17,22,26H,10-16H2,1-3H3
• InChIKey: RALAPEKHHSRIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(hydroxymethyl)furan-2-yl]methyl}-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{[5-(hydroxymethyl)furan-2-yl]methyl}-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0198802
• LogD (pH = 7.4): 1.8637834
• Log P: 1.898305
• Molar Refractivity: 114.9499 cm^3
• Polarizability: 44.721066 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -2.21
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 7