N-(2H-1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 318900
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N1CC(c2c(c(OC)ccc2)OC)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1OC)C1CCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-24-17-5-3-4-15(19(17)25-2)13-8-9-22(11-13)20(23)21-14-6-7-16-18(10-14)27-12-26-16/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: PGBAWLXHLUNELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5372279
• LogD (pH = 7.4): 2.5372276
• Log P: 2.5372279
• Molar Refractivity: 100.192 cm^3
• Polarizability: 38.26148 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4