5-[({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 503459
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1)F
• InChI: InChI=1S/C20H26FN3O3/c1-12(2)24(10-14-5-8-19(25)22-14)11-18-13(3)27-20(23-18)16-9-15(26-4)6-7-17(16)21/h6-7,9,12,14H,5,8,10-11H2,1-4H3,(H,22,25)
• InChIKey: NYOFYCOCZQCAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058443654
• LogD (pH = 7.4): 1.7606277
• Log P: 2.229384
• Molar Refractivity: 110.8453 cm^3
• Polarizability: 39.129128 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -2.13
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5