propan-2-yl 2-chloro-5-(4-oxopentanamido)benzoate

• ChemBase ID: 655921
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: c1(C(=O)OC(C)C)c(ccc(c1)NC(=O)CCC(=O)C)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)OC(C)C)Cl)CCC(=O)C
• InChI: InChI=1S/C15H18ClNO4/c1-9(2)21-15(20)12-8-11(5-6-13(12)16)17-14(19)7-4-10(3)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,19)
• InChIKey: HCDWSLUANSBQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(4-oxopentanamido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(4-oxopentanamido)benzoate
• Synonyms: isopropyl 2-chloro-5-[(4-oxopentanoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.746349
• LogD (pH = 7.4): 2.7463489
• Log P: 2.746349
• Molar Refractivity: 81.3629 cm^3
• Polarizability: 30.858171 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.84
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7