N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 548329
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)COC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCc1noc(n1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O4/c1-12(2)13-4-6-15(7-5-13)23-10-14(8-18(23)24)19(25)20-9-17-21-16(11-26-3)22-27-17/h4-7,12,14H,8-11H2,1-3H3,(H,20,25)
• InChIKey: UZNYTKBKOKYCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4004157
• LogD (pH = 7.4): 1.4004108
• Log P: 1.4004158
• Molar Refractivity: 99.5613 cm^3
• Polarizability: 37.63934 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.63
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7