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

• ChemBase ID: 859726
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N(CC(COc1c(cc(cc1)CNCCOc1ccccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCOc2ccccc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H34N2O4/c1-18(2)25(3)16-20(26)17-29-22-11-10-19(14-23(22)27-4)15-24-12-13-28-21-8-6-5-7-9-21/h5-11,14,18,20,24,26H,12-13,15-17H2,1-4H3
• InChIKey: UETVXOQMVBJBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.25
• LOG S: -2.64
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -3.3416116
• LogD (pH = 7.4): -0.43948308
• Log P: 3.0219944
• Molar Refractivity: 115.9336 cm^3
• Polarizability: 45.88256 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• Acid pKa: 14.07911
• H Acceptors: 6
• H Donor: 2