1-(azocan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 822751
• Molecular Formular: C23H38N2O3
• Molecular Mass: 390.55942
• Monoisotopic Mass: 390.28824309
• SMILES: N1(CC(COc2c(cc(CN(CC(=C)C)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CC(=C)C)C
• InChI: InChI=1S/C23H38N2O3/c1-19(2)15-24(3)16-20-10-11-22(23(14-20)27-4)28-18-21(26)17-25-12-8-6-5-7-9-13-25/h10-11,14,21,26H,1,5-9,12-13,15-18H2,2-4H3
• InChIKey: YQIHLXTXHXIGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(2-methoxy-4-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5299263
• LogD (pH = 7.4): 0.5854957
• Log P: 3.7017243
• Molar Refractivity: 116.2974 cm^3
• Polarizability: 45.698227 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -2.49
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9