methyl 3-chloro-4-{[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 669326
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C(=O)(N1CC(CC1)COCCC)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ccc(cc1Cl)C(=O)OC
• InChI: InChI=1S/C17H23ClN2O4/c1-3-8-24-11-12-6-7-20(10-12)17(22)19-15-5-4-13(9-14(15)18)16(21)23-2/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: HPYLTZLOILIMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8303895
• LogD (pH = 7.4): 2.8303683
• Log P: 2.8303897
• Molar Refractivity: 94.0875 cm^3
• Polarizability: 35.56652 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: 2.16
• LOG S: -3.63
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7