N-(1,3-dihydro-2-benzofuran-5-yl)-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 823925
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CC(c2c(ccc(c2)OC)OC)CC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)Nc1ccc2c(c1)COC2)OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-5-6-20(26-2)19(10-18)14-7-8-23(11-14)21(24)22-17-4-3-15-12-27-13-16(15)9-17/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: KYBIKGOTNSGFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5409985
• LogD (pH = 7.4): 2.540998
• Log P: 2.5409985
• Molar Refractivity: 104.5468 cm^3
• Polarizability: 39.4058 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.98
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4