propan-2-yl 2-chloro-5-(2-acetamidoacetamido)benzoate

• ChemBase ID: 675535
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: c1(C(=O)OC(C)C)c(ccc(c1)NC(=O)CNC(=O)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)OC(C)C)Cl)CNC(=O)C
• InChI: InChI=1S/C14H17ClN2O4/c1-8(2)21-14(20)11-6-10(4-5-12(11)15)17-13(19)7-16-9(3)18/h4-6,8H,7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: OSWSGAXMPCCGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(2-acetamidoacetamido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(2-acetamidoacetamido)benzoate
• Synonyms: isopropyl 5-{[(acetylamino)acetyl]amino}-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4865773
• LogD (pH = 7.4): 1.4865528
• Log P: 1.4865775
• Molar Refractivity: 79.722 cm^3
• Polarizability: 30.188553 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: 1.85
• LOG S: -3.06
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6