N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 468877
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: c1(noc(c1)CC(C)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C19H20N4O3S/c1-11(2)9-13-10-16(23-26-13)18(25)21-15-6-4-5-14(12(15)3)17(24)22-19-20-7-8-27-19/h4-8,10-11H,9H2,1-3H3,(H,21,25)(H,20,22,24)
• InChIKey: LVRLNJIWTAPHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.244072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2175384
• LogD (pH = 7.4): 4.216956
• Log P: 4.217547
• Molar Refractivity: 106.7412 cm^3
• Polarizability: 38.443256 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.29
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6