4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 742720
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-22-17-10-19-18(25-14-26-19)9-15(17)11-21-3-2-6-24-16(13-21)12-20-4-7-23-8-5-20/h9-10,16H,2-8,11-14H2,1H3
• InChIKey: SZPMKBDKDBLCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.278457
• LogD (pH = 7.4): 0.615719
• Log P: 1.0815752
• Molar Refractivity: 97.5345 cm^3
• Polarizability: 38.565205 Å^3
• Polar Surface Area: 52.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.85
• LOG S: -2.43
• Polar Surface Area: 52.63 Å^2
• Rotatable Bonds: 5