2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 591227
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c12n(ccc2)CCN(C1C)C/C=C/c1occc1
• Canonical SMILES: CC1N(C/C=C/c2ccco2)CCn2c1ccc2
• InChI: InChI=1S/C15H18N2O/c1-13-15-7-3-9-17(15)11-10-16(13)8-2-5-14-6-4-12-18-14/h2-7,9,12-13H,8,10-11H2,1H3/b5-2+
• InChIKey: XJRXKRPKZJFFSL-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 2-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 2-[(2E)-3-(2-furyl)prop-2-en-1-yl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0655046
• LogD (pH = 7.4): 2.5612476
• Log P: 2.7778895
• Molar Refractivity: 73.9056 cm^3
• Polarizability: 27.941889 Å^3
• Polar Surface Area: 21.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -2.7
• Polar Surface Area: 21.31 Å^2
• Rotatable Bonds: 3