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

• ChemBase ID: 316110
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C20H27N3O3/c1-13(2)23(11-16-7-10-19(24)21-16)12-18-14(3)26-20(22-18)15-5-8-17(25-4)9-6-15/h5-6,8-9,13,16H,7,10-12H2,1-4H3,(H,21,24)
• InChIKey: LHVWXDLDKWBECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11160433
• LogD (pH = 7.4): 1.5986538
• Log P: 2.086682
• Molar Refractivity: 110.6289 cm^3
• Polarizability: 39.439575 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: 2.2
• LOG S: -1.81
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5