3-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 835788
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c1-12-9-16(22-19-12)17(21)20(10-14-5-3-4-8-18-14)11-15-7-6-13(2)23-15/h3-9H,10-11H2,1-2H3
• InChIKey: KMZJTGLPFZXPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5409842
• LogD (pH = 7.4): 2.5584157
• Log P: 2.5586429
• Molar Refractivity: 89.3331 cm^3
• Polarizability: 33.32842 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -0.89
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5