1-(dimethylamino)-3-[4-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 859478
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: O(c1ccc(CN(CCOc2ccc(cc2)C)C)cc1)CC(CN(C)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(CN(C)C)O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C22H32N2O3/c1-18-5-9-21(10-6-18)26-14-13-24(4)15-19-7-11-22(12-8-19)27-17-20(25)16-23(2)3/h5-12,20,25H,13-17H2,1-4H3
• InChIKey: BTKMINHZQRPGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-3-[4-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-3-[4-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(dimethylamino)-3-[4-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6922498
• LogD (pH = 7.4): 0.73945343
• Log P: 3.3027518
• Molar Refractivity: 110.6389 cm^3
• Polarizability: 43.295948 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -2.38
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10