[(5-chlorofuran-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase ID: 830488
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1(onc(c1)CC)CN(Cc1oc(cc1)Cl)C
• Canonical SMILES: CN(Cc1ccc(o1)Cl)Cc1cc(no1)CC
• InChI: InChI=1S/C12H15ClN2O2/c1-3-9-6-11(17-14-9)8-15(2)7-10-4-5-12(13)16-10/h4-6H,3,7-8H2,1-2H3
• InChIKey: RPGLLFGDZHOJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorofuran-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC Traditional name: [(5-chlorofuran-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• Synonyms: 1-(5-chloro-2-furyl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8030274
• LogD (pH = 7.4): 2.03472
• Log P: 2.1348703
• Molar Refractivity: 66.948 cm^3
• Polarizability: 25.412518 Å^3
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -2.28
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 5