N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 382942
• Molecular Formular: C22H19N5O3S
• Molecular Mass: 433.48296
• Monoisotopic Mass: 433.12086049
• SMILES: n1c(oc(c1CNC(=O)Cc1ncsc1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(Cc1ncsc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H19N5O3S/c1-14-19(11-24-20(28)10-17-12-31-13-25-17)27-22(30-14)15-5-4-6-16(9-15)26-21(29)18-7-2-3-8-23-18/h2-9,12-13H,10-11H2,1H3,(H,24,28)(H,26,29)
• InChIKey: AOQJQZNUUYVFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• Synonyms: N-[3-(5-methyl-4-{[(1,3-thiazol-4-ylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3043933
• LogD (pH = 7.4): 2.304586
• Log P: 2.3046014
• Molar Refractivity: 126.9766 cm^3
• Polarizability: 44.193787 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -5.56
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7