N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 377293
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N(Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(13(2)22-19-12)17(21)20(11-15-18-8-9-23-15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: KBDYTWOIWONOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• Synonyms: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.147418
• LogD (pH = 7.4): 2.147618
• Log P: 2.1476207
• Molar Refractivity: 89.8736 cm^3
• Polarizability: 33.350693 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: 2.4
• LOG S: -3.64
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5