[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 510075
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(CC1OCCCC1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(CC1CCCCO1)C
• InChI: InChI=1S/C17H25NO4/c1-18(12-14-5-3-4-6-20-14)11-13-9-16-17(10-15(13)19-2)22-8-7-21-16/h9-10,14H,3-8,11-12H2,1-2H3
• InChIKey: USHUCBRUONUSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 33.37613 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.059332054
• LogD (pH = 7.4): 1.72908
• Log P: 2.1332614
• Molar Refractivity: 84.877 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -2.24