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

• ChemBase ID: 632859
• Molecular Formular: C17H25ClN4O2
• Molecular Mass: 352.859
• Monoisotopic Mass: 352.16660374
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc(Cl)ccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc(c2)Cl)CCC1=O)C
• InChI: InChI=1S/C17H25ClN4O2/c1-21(2)10-11-22-15(6-7-16(22)23)8-9-19-17(24)20-14-5-3-4-13(18)12-14/h3-5,12,15H,6-11H2,1-2H3,(H2,19,20,24)
• InChIKey: MCTFIAWOPYRXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5382589
• LogD (pH = 7.4): 0.21712348
• Log P: 1.3160446
• Molar Refractivity: 97.0395 cm^3
• Polarizability: 36.813457 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.45
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7