[4-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase ID: 488031
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C1(CN(C/C=C/c2c(OC)cccc2)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C18H27NO3/c1-19(14-18(15-20)9-12-22-13-10-18)11-5-7-16-6-3-4-8-17(16)21-2/h3-8,20H,9-15H2,1-2H3/b7-5+
• InChIKey: JANNCXDHIZKBJM-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](methyl)amino}methyl)oxan-4-yl]methanol
• Synonyms: (4-{[[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1421001
• LogD (pH = 7.4): 0.5621217
• Log P: 1.8859035
• Molar Refractivity: 90.8488 cm^3
• Polarizability: 35.0478 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.31
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7