3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide

• ChemBase ID: 389918
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(onc1C)C)C(=O)NCCc1nc(C2=CCCN(C2)C)sc1
• Canonical SMILES: CN1CCC=C(C1)c1scc(n1)CCNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2S/c1-11-15(12(2)23-20-11)16(22)18-7-6-14-10-24-17(19-14)13-5-4-8-21(3)9-13/h5,10H,4,6-9H2,1-3H3,(H,18,22)
• InChIKey: MOIRIFBGCQWOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-{2-[2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9420767
• LogD (pH = 7.4): 0.75096536
• Log P: 1.1995087
• Molar Refractivity: 96.1034 cm^3
• Polarizability: 35.449524 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.67
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5