N-benzyl-3-[(4-methoxyphenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 456860
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: C1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccccc2)ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H27N3O4/c1-30-21-10-7-17(8-11-21)13-20-14-22(31-26-20)24(29)27(15-18-5-3-2-4-6-18)16-19-9-12-23(28)25-19/h2-8,10-11,19,22H,9,12-16H2,1H3,(H,25,28)/t19-,22?/m0/s1
• InChIKey: OGGPEAPSVKKSDX-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[(4-methoxyphenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-3-[(4-methoxyphenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-benzyl-3-(4-methoxybenzyl)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.46608
• LogD (pH = 7.4): 2.4721081
• Log P: 2.4721856
• Molar Refractivity: 115.8414 cm^3
• Polarizability: 45.079464 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -2.66
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7