3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 748474
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1nc(no1)Cc1sccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C17H15N5O3S/c1-9-6-12(15-10(2)21-25-17(15)19-9)16(23)18-8-14-20-13(22-24-14)7-11-4-3-5-26-11/h3-6H,7-8H2,1-2H3,(H,18,23)
• InChIKey: OEGZVWBLJUUTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: 3,6-dimethyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4952545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0084293
• LogD (pH = 7.4): 2.0084307
• Log P: 2.008431
• Molar Refractivity: 95.5734 cm^3
• Polarizability: 35.31186 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -2.93
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5