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

• ChemBase ID: 522064
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: n1c(noc1COC)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C14H18N4O4S/c1-14(2,17-12(19)9-5-4-6-23-9)13(20)15-7-10-16-11(8-21-3)22-18-10/h4-6H,7-8H2,1-3H3,(H,15,20)(H,17,19)
• InChIKey: VDVKOPZWGUOEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.898418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6539415
• LogD (pH = 7.4): 0.65392905
• Log P: 0.6539417
• Molar Refractivity: 84.5672 cm^3
• Polarizability: 31.51863 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: -0.53
• LOG S: -2.53
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7