propan-2-yl 4-chloro-3-[2-(5-oxopyrrolidin-2-yl)acetamido]benzoate

• ChemBase ID: 492547
• Molecular Formular: C16H19ClN2O4
• Molecular Mass: 338.78606
• Monoisotopic Mass: 338.10333478
• SMILES: C(=O)(c1cc(NC(=O)CC2NC(=O)CC2)c(cc1)Cl)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)CC1CCC(=O)N1)Cl)C
• InChI: InChI=1S/C16H19ClN2O4/c1-9(2)23-16(22)10-3-5-12(17)13(7-10)19-15(21)8-11-4-6-14(20)18-11/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: PPUQRHUBVCOKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-[2-(5-oxopyrrolidin-2-yl)acetamido]benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-[2-(5-oxopyrrolidin-2-yl)acetamido]benzoate
• Synonyms: isopropyl 4-chloro-3-{[(5-oxopyrrolidin-2-yl)acetyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0103602
• LogD (pH = 7.4): 2.0103555
• Log P: 2.0103602
• Molar Refractivity: 86.9869 cm^3
• Polarizability: 33.131924 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.08
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6