[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 827940
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(nn(c1)CC=C)C)CNCCC1Oc2c(OC1)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-10-21-12-15(14(2)20-21)11-19-9-8-16-13-22-17-6-4-5-7-18(17)23-16/h3-7,12,16,19H,1,8-11,13H2,2H3
• InChIKey: LZCNCIJIEUQYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8020959
• LogD (pH = 7.4): 0.63559675
• Log P: 2.256655
• Molar Refractivity: 101.5456 cm^3
• Polarizability: 35.130188 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -2.92
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7