(5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol

• ChemBase ID: 695321
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(oc(cc1)CO)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccc(o1)CO)CC
• InChI: InChI=1S/C18H23NO3/c1-3-11-21-18-8-6-5-7-15(18)12-19(4-2)13-16-9-10-17(14-20)22-16/h3,5-10,20H,1,4,11-14H2,2H3
• InChIKey: YBWWMBMBUDULCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}furan-2-yl)methanol
• Synonyms: (5-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7619348
• LogD (pH = 7.4): 2.4111946
• Log P: 2.7824001
• Molar Refractivity: 88.6721 cm^3
• Polarizability: 34.0893 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.04
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 9