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

• ChemBase ID: 555499
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNC(C)C
• InChI: InChI=1S/C22H32N2O3/c1-17(2)23-13-19-10-11-21(26-4)22(12-19)27-16-20(25)15-24(3)14-18-8-6-5-7-9-18/h5-12,17,20,23,25H,13-16H2,1-4H3
• InChIKey: YVNXDBKVJVEJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0029562
• LogD (pH = 7.4): -0.24670915
• Log P: 3.1024177
• Molar Refractivity: 109.994 cm^3
• Polarizability: 43.37254 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -2.43
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9