methyl 3-chloro-4-[(cyclobutylcarbamoyl)amino]benzoate

• ChemBase ID: 723267
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)NC1CCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NC1CCC1
• InChI: InChI=1S/C13H15ClN2O3/c1-19-12(17)8-5-6-11(10(14)7-8)16-13(18)15-9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,15,16,18)
• InChIKey: RLDSTORYSVJZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-[(cyclobutylcarbamoyl)amino]benzoate
• IUPAC Traditional name: methyl 3-chloro-4-[(cyclobutylcarbamoyl)amino]benzoate
• Synonyms: methyl 3-chloro-4-{[(cyclobutylamino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6187413
• LogD (pH = 7.4): 2.6187246
• Log P: 2.6187415
• Molar Refractivity: 73.1367 cm^3
• Polarizability: 27.515968 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.84
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4