(3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase ID: 779507
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1c(C)cc(c(c1C)CO)C)CC1CCOCC1
• InChI: InChI=1S/C19H31NO2/c1-5-20(11-17-6-8-22-9-7-17)12-18-14(2)10-15(3)19(13-21)16(18)4/h10,17,21H,5-9,11-13H2,1-4H3
• InChIKey: LBRYRZXYYQQSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC Traditional name: (3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• Synonyms: (3-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.066463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0111636855
• LogD (pH = 7.4): 0.70684385
• Log P: 3.4661517
• Molar Refractivity: 94.5823 cm^3
• Polarizability: 36.15035 Å^3
• Polar Surface Area: 32.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.04
• Polar Surface Area: 32.7 Å^2