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

• ChemBase ID: 777836
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: N(CC(COc1c(cc(CN(C)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(C)C
• InChI: InChI=1S/C17H30N2O3/c1-13(2)19(5)11-15(20)12-22-16-8-7-14(10-18(3)4)9-17(16)21-6/h7-9,13,15,20H,10-12H2,1-6H3
• InChIKey: ZBICBUIYMIRSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.494736
• LogD (pH = 7.4): -1.3083991
• Log P: 1.7609926
• Molar Refractivity: 90.6761 cm^3
• Polarizability: 35.607647 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -0.7
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6