4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane

• ChemBase ID: 475186
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(OCCC1)C
• Canonical SMILES: COc1cc(CN2CCCOC(C2)C)cc2c1OCO2
• InChI: InChI=1S/C15H21NO4/c1-11-8-16(4-3-5-18-11)9-12-6-13(17-2)15-14(7-12)19-10-20-15/h6-7,11H,3-5,8-10H2,1-2H3
• InChIKey: WLQLIZRKZMVJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
• IUPAC Traditional name: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
• Synonyms: 4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41219696
• LogD (pH = 7.4): 1.2487756
• Log P: 1.6382391
• Molar Refractivity: 75.1895 cm^3
• Polarizability: 29.69994 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -2.75
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3