6-(benzyloxy)-4-(2,3-dihydroxypropyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 690370
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)CC(O)CO)CC(C)C
• Canonical SMILES: OCC(CN1CC(OCc2ccccc2)CN(C(=O)C1)CC(C)C)O
• InChI: InChI=1S/C19H30N2O4/c1-15(2)8-21-11-18(25-14-16-6-4-3-5-7-16)10-20(12-19(21)24)9-17(23)13-22/h3-7,15,17-18,22-23H,8-14H2,1-2H3
• InChIKey: DLGSEFSNASMCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-(2,3-dihydroxypropyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-(2,3-dihydroxypropyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-(2,3-dihydroxypropyl)-1-isobutyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.411821
• LogD (pH = 7.4): 0.7217125
• Log P: 0.79816824
• Molar Refractivity: 97.0446 cm^3
• Polarizability: 38.207832 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -1.02
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7