N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 552518
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)CC(NC(=O)c2cc3nc(oc3cc2)C(C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C22H23N3O4/c1-13(2)22-24-18-9-14(7-8-19(18)29-22)21(27)23-15-10-20(26)25(12-15)16-5-4-6-17(11-16)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,27)
• InChIKey: VRDJTXNBKBYBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5047023
• LogD (pH = 7.4): 2.5047035
• Log P: 2.5047035
• Molar Refractivity: 106.6819 cm^3
• Polarizability: 42.05433 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -4.14
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5