N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 622780
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(noc(c1)CCC)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-2-6-15-10-16(21-23-15)18(22)19-11-14-12-24-17(20-14)9-13-7-4-3-5-8-13/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,19,22)
• InChIKey: KXDNOKMMKMNTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.386351
• LogD (pH = 7.4): 3.3867416
• Log P: 3.3867526
• Molar Refractivity: 93.8392 cm^3
• Polarizability: 35.185852 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.19
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7