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

• ChemBase ID: 518646
• Molecular Formular: C19H15ClF2N2O4
• Molecular Mass: 408.7832064
• Monoisotopic Mass: 408.06884109
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15ClF2N2O4/c1-26-18-7-12(20)3-5-17(18)27-10-13-8-16(24-28-13)19(25)23-9-11-2-4-14(21)15(22)6-11/h2-8H,9-10H2,1H3,(H,23,25)
• InChIKey: NOPYBIJAJBAISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.136132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7410111
• LogD (pH = 7.4): 3.7410042
• Log P: 3.7410114
• Molar Refractivity: 98.3698 cm^3
• Polarizability: 36.65193 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.0
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6