ethyl 2-chloro-5-{[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 657341
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C(=O)(N1C(COCC)CCC1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOCC1CCCN1C(=O)Nc1ccc(c(c1)C(=O)OCC)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-3-23-11-13-6-5-9-20(13)17(22)19-12-7-8-15(18)14(10-12)16(21)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)
• InChIKey: LUFBJUSEELCGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-{[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-[2-(ethoxymethyl)pyrrolidine-1-carbonylamino]benzoate
• Synonyms: ethyl 2-chloro-5-({[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0644894
• LogD (pH = 7.4): 3.0644884
• Log P: 3.0644894
• Molar Refractivity: 93.9731 cm^3
• Polarizability: 35.56933 Å^3
• Polar Surface Area: 67.87 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: 2.93
• LOG S: -4.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7