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

• ChemBase ID: 630140
• Molecular Formular: C14H27NO2
• Molecular Mass: 241.36968
• Monoisotopic Mass: 241.20417911
• SMILES: C1(CN(C/C=C/C(C)C)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C/C=C/C(C)C)C
• InChI: InChI=1S/C14H27NO2/c1-13(2)5-4-8-15(3)11-14(12-16)6-9-17-10-7-14/h4-5,13,16H,6-12H2,1-3H3/b5-4+
• InChIKey: VSRZTCXKRCBWMH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6139975
• LogD (pH = 7.4): 0.003967069
• Log P: 1.5586586
• Molar Refractivity: 73.4402 cm^3
• Polarizability: 28.385689 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.52
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6