2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase ID: 685066
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(occc1)/C=C/CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)C/C=C/c1ccco1
• InChI: InChI=1S/C17H21NO2S/c1-21-17-8-6-15(7-9-17)14-18(11-12-19)10-2-4-16-5-3-13-20-16/h2-9,13,19H,10-12,14H2,1H3/b4-2+
• InChIKey: VWPVCWYOZDLAGS-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• Synonyms: 2-{[(2E)-3-(2-furyl)prop-2-en-1-yl][4-(methylthio)benzyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7046113
• LogD (pH = 7.4): 2.475595
• Log P: 3.2473931
• Molar Refractivity: 90.974 cm^3
• Polarizability: 34.706623 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -3.45
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 8