3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-[3-(2-methoxyethoxy)phenyl]urea

• ChemBase ID: 509334
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(OCCOC)ccc2)C1)Cc1ccccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NC1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-10-11-28-19-9-5-8-17(12-19)22-21(26)23-18-13-20(25)24(15-18)14-16-6-3-2-4-7-16/h2-9,12,18H,10-11,13-15H2,1H3,(H2,22,23,26)
• InChIKey: LZJRFLMMNNJVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-[3-(2-methoxyethoxy)phenyl]urea
• IUPAC Traditional name: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-[3-(2-methoxyethoxy)phenyl]urea
• Synonyms: N-(1-benzyl-5-oxopyrrolidin-3-yl)-N'-[3-(2-methoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Log P: 1.8645607
• Molar Refractivity: 106.7145 cm^3
• Polarizability: 40.68586 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.126464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8645607
• LogD (pH = 7.4): 1.86456

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -3.63
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2