5-(4-chloro-2-methoxyphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 698450
• Molecular Formular: C16H19ClN2O5
• Molecular Mass: 354.78546
• Monoisotopic Mass: 354.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C
• InChI: InChI=1S/C16H19ClN2O5/c1-19(6-3-7-20)16(21)13-9-12(24-18-13)10-23-14-5-4-11(17)8-15(14)22-2/h4-5,8-9,20H,3,6-7,10H2,1-2H3
• InChIKey: QCVYPWIQHBLQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.324668
• LogD (pH = 7.4): 1.324668
• Log P: 1.324668
• Molar Refractivity: 89.3788 cm^3
• Polarizability: 33.774506 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.27
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 8