2-(3-chlorophenoxy)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide

• ChemBase ID: 395728
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: c1(CN(C(=O)C(Oc2cc(Cl)ccc2)C)C)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H19ClN2O3/c1-10-15(11(2)22-18-10)9-19(4)16(20)12(3)21-14-7-5-6-13(17)8-14/h5-8,12H,9H2,1-4H3
• InChIKey: ZSNKJTNFTNCPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 2-(3-chlorophenoxy)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide
• Synonyms: 2-(3-chlorophenoxy)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.278551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5266838
• LogD (pH = 7.4): 2.5267258
• Log P: 2.5267262
• Molar Refractivity: 85.3159 cm^3
• Polarizability: 32.43609 Å^3
• Polar Surface Area: 55.57 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: 2.39
• LOG S: -3.6
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5