3-(3-chlorophenyl)-N-(5-acetamido-2-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 766374
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C(=O)(N1CC(c2cc(Cl)ccc2)CC1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(C1)c1cccc(c1)Cl)NC(=O)C
• InChI: InChI=1S/C20H22ClN3O3/c1-13(25)22-17-6-7-19(27-2)18(11-17)23-20(26)24-9-8-15(12-24)14-4-3-5-16(21)10-14/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: VPNWOLMHHLSCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-N-(5-acetamido-2-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-N-(5-acetamido-2-methoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methoxyphenyl]-3-(3-chlorophenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9134207
• LogD (pH = 7.4): 2.9134011
• Log P: 2.913421
• Molar Refractivity: 107.6297 cm^3
• Polarizability: 40.016937 Å^3
• Polar Surface Area: 70.67 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: 2.95
• LOG S: -4.55
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4