propan-2-yl 4-chloro-3-(2,5-dihydro-1H-pyrrole-2-amido)benzoate

• ChemBase ID: 449769
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: C(=O)(Nc1cc(C(=O)OC(C)C)ccc1Cl)C1NCC=C1
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)C1NCC=C1)Cl)C
• InChI: InChI=1S/C15H17ClN2O3/c1-9(2)21-15(20)10-5-6-11(16)13(8-10)18-14(19)12-4-3-7-17-12/h3-6,8-9,12,17H,7H2,1-2H3,(H,18,19)
• InChIKey: SKYMZCHIHGVRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-(2,5-dihydro-1H-pyrrole-2-amido)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-(2,5-dihydro-1H-pyrrole-2-amido)benzoate
• Synonyms: isopropyl 4-chloro-3-[(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2629611
• LogD (pH = 7.4): 1.3311161
• Log P: 2.6679583
• Molar Refractivity: 83.1477 cm^3
• Polarizability: 31.307758 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.34
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5