2-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](furan-2-ylmethyl)amino}butan-1-ol

• ChemBase ID: 563133
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N(C/C(=C/c1occc1)/C)(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C/C(=C/c1ccco1)/C)Cc1ccco1)CO
• InChI: InChI=1S/C17H23NO3/c1-3-15(13-19)18(12-17-7-5-9-21-17)11-14(2)10-16-6-4-8-20-16/h4-10,15,19H,3,11-13H2,1-2H3/b14-10+
• InChIKey: WEELIWZIYYAHGL-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](furan-2-ylmethyl)amino}butan-1-ol
• IUPAC Traditional name: 2-{[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](furan-2-ylmethyl)amino}butan-1-ol
• Synonyms: 2-{(2-furylmethyl)[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]amino}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1118355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.073192894
• LogD (pH = 7.4): 1.8385614
• Log P: 2.8618813
• Molar Refractivity: 83.8308 cm^3
• Polarizability: 32.200718 Å^3
• Polar Surface Area: 49.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.22
• Polar Surface Area: 49.75 Å^2
• Rotatable Bonds: 8