1-[benzyl(methyl)amino]-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 821066
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: n1oc(cc1CC)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: CCc1noc(c1)CNCc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C24H31N3O3/c1-3-21-13-24(30-26-21)15-25-14-19-9-11-23(12-10-19)29-18-22(28)17-27(2)16-20-7-5-4-6-8-20/h4-13,22,25,28H,3,14-18H2,1-2H3
• InChIKey: JADVJNQTSDPTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5143639
• LogD (pH = 7.4): 1.8289585
• Log P: 3.3276317
• Molar Refractivity: 119.5139 cm^3
• Polarizability: 46.3361 Å^3
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.49
• LOG S: -3.37
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 11