6-(benzyloxy)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 523498
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(C(=O)CN(Cc2oc(cc2)COC)CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C23H32N2O4/c1-18(2)11-25-14-22(28-16-19-7-5-4-6-8-19)13-24(15-23(25)26)12-20-9-10-21(29-20)17-27-3/h4-10,18,22H,11-17H2,1-3H3
• InChIKey: QLMSQIQDGZJGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-{[5-(methoxymethyl)-2-furyl]methyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7975441
• LogD (pH = 7.4): 2.6624894
• Log P: 2.6991029
• Molar Refractivity: 113.2379 cm^3
• Polarizability: 44.106358 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -2.21
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 7