N-[(5-chlorothiophen-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 477722
• Molecular Formular: C16H11ClF2N2O3S
• Molecular Mass: 384.7849464
• Monoisotopic Mass: 384.01469734
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H11ClF2N2O3S/c17-14-5-4-10(25-14)7-20-16(22)13-6-9(24-21-13)8-23-15-11(18)2-1-3-12(15)19/h1-6H,7-8H2,(H,20,22)
• InChIKey: QHVKHHNGMOCGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.01961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9775598
• LogD (pH = 7.4): 3.9775507
• Log P: 3.9775598
• Molar Refractivity: 87.9564 cm^3
• Polarizability: 32.952694 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -6.23
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6