2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 727922
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: c1(nonc1C)OCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H18N4O4S/c1-9-12(18-22-17-9)21-7-6-15-13(20)14(2,3)16-11(19)10-5-4-8-23-10/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,16,19)
• InChIKey: UXJHPCREHIOFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-[1,1-dimethyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-2-oxoethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.815413
• LogD (pH = 7.4): 0.81541294
• Log P: 0.815413
• Molar Refractivity: 84.7615 cm^3
• Polarizability: 31.441671 Å^3
• Polar Surface Area: 106.35 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: 2.3
• LOG S: -3.63
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7