2-[(furan-2-ylmethyl)[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino]butan-1-ol

• ChemBase ID: 561449
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N(Cc1occc1)(C(CO)CC)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CCC(N(Cc1ccco1)C/C=C/c1ccccc1OC)CO
• InChI: InChI=1S/C19H25NO3/c1-3-17(15-21)20(14-18-10-7-13-23-18)12-6-9-16-8-4-5-11-19(16)22-2/h4-11,13,17,21H,3,12,14-15H2,1-2H3/b9-6+
• InChIKey: AWGPQZNHGOXHSY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7541715
• LogD (pH = 7.4): 2.528279
• Log P: 3.400602
• Molar Refractivity: 93.6211 cm^3
• Polarizability: 36.016727 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: 3.76
• LOG S: -3.71
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 9