2-chloro-N-(2-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]formamido}ethyl)benzamide

• ChemBase ID: 694001
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1c(Cl)cccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-11(2)21-10-12(9-15(21)22)16(23)19-7-8-20-17(24)13-5-3-4-6-14(13)18/h3-6,11-12H,7-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: DDYNMMPDRMFITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(1-isopropyl-5-oxopyrrolidin-3-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6929169
• LogD (pH = 7.4): 0.6929168
• Log P: 0.6929171
• Molar Refractivity: 91.9957 cm^3
• Polarizability: 35.213535 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.23
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6