5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 572687
• Molecular Formular: C16H13ClN2O2S
• Molecular Mass: 332.80462
• Monoisotopic Mass: 332.03862635
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H13ClN2O2S/c1-19(16(20)14-7-8-15(17)22-14)10-12-9-13(18-21-12)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: AIBNPVNMPWUZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-chloro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9962552
• LogD (pH = 7.4): 3.9962556
• Log P: 3.9962556
• Molar Refractivity: 86.4807 cm^3
• Polarizability: 33.975876 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.05
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4