methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase ID: 550437
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-19-9-4-3-8-18(19)16-6-5-7-17(13-16)22-21(25)23-11-10-15(14-23)12-20(24)27-2/h3-9,13,15H,10-12,14H2,1-2H3,(H,22,25)
• InChIKey: BRECGUSUFILPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• Synonyms: methyl (1-{[(2'-methoxybiphenyl-3-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.855308
• LogD (pH = 7.4): 2.8553076
• Log P: 2.855308
• Molar Refractivity: 104.0386 cm^3
• Polarizability: 40.89003 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.12
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6