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

• ChemBase ID: 439058
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C16H15N3O3S/c1-11-10-23-15(18-11)7-17-16(20)13-8-22-14(19-13)9-21-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,17,20)
• InChIKey: GOUARCFZUZBJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6029265
• LogD (pH = 7.4): 1.603062
• Log P: 1.6030747
• Molar Refractivity: 84.5128 cm^3
• Polarizability: 32.299667 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -4.22
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6