3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenylphenyl)urea

• ChemBase ID: 860068
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)CCC1)CCCNC(=O)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H23N3O2/c24-19-11-5-13-23(19)14-6-12-21-20(25)22-18-10-4-9-17(15-18)16-7-2-1-3-8-16/h1-4,7-10,15H,5-6,11-14H2,(H2,21,22,25)
• InChIKey: WMVLQRGOBXKWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenylphenyl)urea
• IUPAC Traditional name: 3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenylphenyl)urea
• Synonyms: N-biphenyl-3-yl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2808135
• LogD (pH = 7.4): 2.2808132
• Log P: 2.2808137
• Molar Refractivity: 99.6816 cm^3
• Polarizability: 38.82933 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.78
• LOG S: -4.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6