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

• ChemBase ID: 819281
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: N(Cc1ccc(OCC(CN(C)C)O)cc1)(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(cc1)OCC(CN(C)C)O
• InChI: InChI=1S/C18H32N2O3/c1-15(2)20(10-11-22-5)12-16-6-8-18(9-7-16)23-14-17(21)13-19(3)4/h6-9,15,17,21H,10-14H2,1-5H3
• InChIKey: GWOUPCNIAAEEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3785686
• LogD (pH = 7.4): -1.104864
• Log P: 1.8716884
• Molar Refractivity: 95.2564 cm^3
• Polarizability: 37.465893 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: 2.11
• LOG S: -0.6
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8