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

• ChemBase ID: 686976
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)16-9-17(24-21-16)19(23)22(10-15-7-5-4-6-8-15)11-18-14(3)20-12-25-18/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: FQXIKKPWQGZMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3019874
• LogD (pH = 7.4): 3.3022227
• Log P: 3.3022256
• Molar Refractivity: 98.8514 cm^3
• Polarizability: 37.016403 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.17
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6