N'-(5-chloro-2-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanediamide

• ChemBase ID: 822058
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)CCC1)CCCNC(=O)CC(=O)Nc1cc(ccc1C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H22ClN3O3/c1-12-5-6-13(18)10-14(12)20-16(23)11-15(22)19-7-3-9-21-8-2-4-17(21)24/h5-6,10H,2-4,7-9,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: NGWFMDAVQDEXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(5-chloro-2-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(5-chloro-2-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanediamide
• Synonyms: N-(5-chloro-2-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1698856
• LogD (pH = 7.4): 1.1698848
• Log P: 1.1698858
• Molar Refractivity: 93.881 cm^3
• Polarizability: 35.31844 Å^3
• Polar Surface Area: 78.51 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: 1.3
• LOG S: -2.88
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7