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

• ChemBase ID: 335754
• Molecular Formular: C20H36N2O4
• Molecular Mass: 368.51084
• Monoisotopic Mass: 368.26750764
• SMILES: N(CC(COc1c(cc(cc1)CNCC(OC)(C)C)OC)O)(C(C)C)C
• Canonical SMILES: COC(CNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)(C)C
• InChI: InChI=1S/C20H36N2O4/c1-15(2)22(5)12-17(23)13-26-18-9-8-16(10-19(18)24-6)11-21-14-20(3,4)25-7/h8-10,15,17,21,23H,11-14H2,1-7H3
• InChIKey: PACPSAKYVUBCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.02
• LOG S: -1.95
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 105.4819 cm^3
• Polarizability: 41.82359 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.394714
• LogD (pH = 7.4): -1.6171472
• Log P: 2.0281208