(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 333637
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N(C(c1cnccc1)C)(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N2O2/c1-13(15-4-3-7-18-11-15)19(2)12-14-5-6-16-17(10-14)21-9-8-20-16/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: RJNKCOMKJXBUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyridin-3-yl)ethyl]amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl(1-pyridin-3-ylethyl)amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.605486
• Log P: 2.3511508
• Molar Refractivity: 82.4326 cm^3
• Polarizability: 32.2198 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1636621

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -1.08
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0