[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 458791
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CCC1OCCCC1)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(CCC1CCCCO1)C
• InChI: InChI=1S/C17H25NO4/c1-18(7-6-14-5-3-4-8-20-14)11-13-9-16-17(22-12-21-16)10-15(13)19-2/h9-10,14H,3-8,11-12H2,1-2H3
• InChIKey: FBEPYAFHEVTPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28539997
• LogD (pH = 7.4): 1.4878836
• Log P: 2.3033223
• Molar Refractivity: 84.5519 cm^3
• Polarizability: 33.373558 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -2.72
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6