1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 421174
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)c1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-8-4-5-14(9-18)19-11-16(23-28-19)12-22-21(26)15-10-20(25)24(13-15)17-6-2-3-7-17/h4-5,8-9,11,15,17H,2-3,6-7,10,12-13H2,1H3,(H,22,26)
• InChIKey: QTNOGKWIMDUYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-{[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.374199
• LogD (pH = 7.4): 1.3741995
• Log P: 1.3741996
• Molar Refractivity: 103.3819 cm^3
• Polarizability: 41.00392 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.85
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6