5-(4-chloro-2-methoxyphenoxymethyl)-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 314038
• Molecular Formular: C16H19ClN2O4S
• Molecular Mass: 370.85106
• Monoisotopic Mass: 370.07540578
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C16H19ClN2O4S/c1-21-15-8-11(17)4-5-14(15)22-10-12-9-13(19-23-12)16(20)18-6-3-7-24-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,20)
• InChIKey: GZUCWLKRTJCUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[3-(methylthio)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -5.27

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.18016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7393706
• LogD (pH = 7.4): 2.7393641
• Log P: 2.7393706
• Molar Refractivity: 95.1617 cm^3
• Polarizability: 36.165775 Å^3
• Polar Surface Area: 73.59 Å^2