N-(4-butanamido-3-methoxyphenyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 333527
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)CC(C(=O)Nc2cc(c(NC(=O)CCC)cc2)OC)C1)CC(C)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-6-18(24)22-16-8-7-15(10-17(16)27-4)21-20(26)14-9-19(25)23(12-14)11-13(2)3/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,21,26)(H,22,24)
• InChIKey: IGDHJGRFAXOUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanamido-3-methoxyphenyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(4-butanamido-3-methoxyphenyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[4-(butyrylamino)-3-methoxyphenyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.538721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9264673
• LogD (pH = 7.4): 1.9264644
• Log P: 1.9264674
• Molar Refractivity: 105.8161 cm^3
• Polarizability: 39.684063 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.94
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8