5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine

• ChemBase ID: 501512
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: n1c(c(cc(c2cc3c(OCCO3)cc2)c1)C)N
• Canonical SMILES: Nc1ncc(cc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H14N2O2/c1-9-6-11(8-16-14(9)15)10-2-3-12-13(7-10)18-5-4-17-12/h2-3,6-8H,4-5H2,1H3,(H2,15,16)
• InChIKey: WNYJEZCCYZXHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0979024
• LogD (pH = 7.4): 2.1038089
• Log P: 2.1948843
• Molar Refractivity: 70.0498 cm^3
• Polarizability: 27.590704 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.23
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1