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

• ChemBase ID: 387497
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)8-15-10-17(24-22-15)19(23)20-11-16-12-25-18(21-16)9-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: PYFHDBIFJJDOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.283661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.317342
• LogD (pH = 7.4): 3.3176894
• Log P: 3.3177447
• Molar Refractivity: 98.182 cm^3
• Polarizability: 37.019188 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: 3.07
• LOG S: -4.41
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7