ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate

• ChemBase ID: 730388
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: C(=O)(CN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C)OCC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O)C
• InChI: InChI=1S/C23H32N2O4/c1-4-28-23(27)17-25(3)15-20-10-12-22(13-11-20)29-18-21(26)16-24(2)14-19-8-6-5-7-9-19/h5-13,21,26H,4,14-18H2,1-3H3
• InChIKey: WCXNCKLAWLULFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate
• IUPAC Traditional name: ethyl 2-{[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}acetate
• Synonyms: ethyl N-(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}benzyl)-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9092628
• LogD (pH = 7.4): 1.6412257
• Log P: 2.8504393
• Molar Refractivity: 115.2604 cm^3
• Polarizability: 45.288956 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -2.48
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 11