{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase ID: 580855
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(OC1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21ClN2O3/c1-14-18(23-21(26-14)16-7-3-4-8-17(16)22)12-24(2)11-15-13-25-19-9-5-6-10-20(19)27-15/h3-10,15H,11-13H2,1-2H3
• InChIKey: BGOBFDIADFGGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• Synonyms: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6722627
• LogD (pH = 7.4): 4.0071235
• Log P: 4.1410027
• Molar Refractivity: 114.5606 cm^3
• Polarizability: 41.18189 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -4.3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5