2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 314791
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1nc2c([nH]1)cccc2)OC
• InChI: InChI=1S/C20H21N3O3/c1-25-14-7-8-18(26-2)15(11-14)13-9-10-23(12-13)20(24)19-21-16-5-3-4-6-17(16)22-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: TZVBIINBJCZTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.78686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5238984
• LogD (pH = 7.4): 2.5089843
• Log P: 2.5242732
• Molar Refractivity: 98.3515 cm^3
• Polarizability: 38.75274 Å^3
• Polar Surface Area: 67.45 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: 2.66
• LOG S: -4.03
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4