1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 854755
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC(OC)(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC(OC)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2,29-5)18-25-14-20-11-12-22(28-4)23(13-20)30-17-21(27)16-26(3)15-19-9-7-6-8-10-19/h6-13,21,25,27H,14-18H2,1-5H3
• InChIKey: JDZDILWHUDRNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.078856
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0503151
• LogD (pH = 7.4): 0.016078174
• Log P: 2.979211
• Molar Refractivity: 120.9271 cm^3
• Polarizability: 47.738438 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 13

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.04
• LOG S: -2.75
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11