1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(propan-2-yl)urea

• ChemBase ID: 712017
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)CC(NC(=O)NC(C)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11(2)18-16(22)19-14-9-15(21)20(10-14)7-6-12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,18,19,22)
• InChIKey: CCLZWFSWVQFOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-isopropylurea
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3826065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7177279
• LogD (pH = 7.4): 1.7177279
• Log P: 1.7177279
• Molar Refractivity: 86.3766 cm^3
• Polarizability: 33.458042 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -3.82
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4