5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 334953
• Molecular Formular: C17H18ClN5O4
• Molecular Mass: 391.80892
• Monoisotopic Mass: 391.10473176
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C17H18ClN5O4/c1-11(7-23-10-19-9-20-23)21-17(24)14-6-13(27-22-14)8-26-15-4-3-12(18)5-16(15)25-2/h3-6,9-11H,7-8H2,1-2H3,(H,21,24)
• InChIKey: XIYYBPPVLNFJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6905326
• LogD (pH = 7.4): 1.6907626
• Log P: 1.6907706
• Molar Refractivity: 109.9097 cm^3
• Polarizability: 36.86113 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.02
• LOG S: -4.14
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 7