[(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase ID: 500066
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(onc1C)C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-19(16(2)25-21-15)14-22(3)12-17-7-8-20(24-4)18(11-17)13-23-9-5-6-10-23/h7-8,11H,5-6,9-10,12-14H2,1-4H3
• InChIKey: JBIAJCORDLKFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• Synonyms: 1-(3,5-dimethylisoxazol-4-yl)-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1202648
• LogD (pH = 7.4): 1.0701452
• Log P: 2.5241156
• Molar Refractivity: 102.9434 cm^3
• Polarizability: 38.994064 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.85
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 7