[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-4-ylmethyl)methylamine

• ChemBase ID: 438183
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c(CN(C(c2cc3c(OCCO3)cc2)C)C)c[nH]c1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H19N3O2/c1-11(18(2)9-13-8-16-10-17-13)12-3-4-14-15(7-12)20-6-5-19-14/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,16,17)
• InChIKey: ORYLRLIKEJVYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-4-ylmethyl)methylamine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](1H-imidazol-4-ylmethyl)methylamine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-4-ylmethyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07704972
• LogD (pH = 7.4): 1.2924522
• Log P: 1.5318251
• Molar Refractivity: 77.0221 cm^3
• Polarizability: 29.929188 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -1.45
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4