methyl 3-chloro-4-[(3-acetamidopyrrolidine-1-carbonyl)amino]benzoate

• ChemBase ID: 491414
• Molecular Formular: C15H18ClN3O4
• Molecular Mass: 339.77412
• Monoisotopic Mass: 339.09858375
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C15H18ClN3O4/c1-9(20)17-11-5-6-19(8-11)15(22)18-13-4-3-10(7-12(13)16)14(21)23-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,20)(H,18,22)
• InChIKey: UBHTXYZIJCVAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-[(3-acetamidopyrrolidine-1-carbonyl)amino]benzoate
• IUPAC Traditional name: methyl 3-chloro-4-(3-acetamidopyrrolidine-1-carbonylamino)benzoate
• Synonyms: methyl 4-({[3-(acetylamino)pyrrolidin-1-yl]carbonyl}amino)-3-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.680965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90234876
• LogD (pH = 7.4): 0.9023275
• Log P: 0.90234905
• Molar Refractivity: 86.1814 cm^3
• Polarizability: 32.4623 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.05
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4