(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 221400
• Molecular Formular: C19H23N3O6
• Molecular Mass: 389.40242
• Monoisotopic Mass: 389.15868547
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C19H23N3O6/c1-11-8-16(21-28-11)20-18(23)13-6-5-7-22(13)19(24)12-9-14(25-2)17(27-4)15(10-12)26-3/h8-10,13H,5-7H2,1-4H3,(H,20,21,23)/t13-/m0/s1
• InChIKey: WTNNHLUJANLVMP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164277310
• PubChem CID: 24315216

CALCULATED PROPERTIES

• Acid pKa: 11.008809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.486826
• LogD (pH = 7.4): 1.486726
• Log P: 1.4868276
• Molar Refractivity: 102.8728 cm^3
• Polarizability: 37.870564 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds