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

• ChemBase ID: 575526
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)OC
• InChI: InChI=1S/C21H23N3O3/c1-13-22-18-6-4-14(10-19(18)23-13)21(25)24-9-8-15(12-24)17-11-16(26-2)5-7-20(17)27-3/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: TVAVLXGXDOFQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9877357
• LogD (pH = 7.4): 2.2646372
• Log P: 2.2697928
• Molar Refractivity: 103.315 cm^3
• Polarizability: 40.50355 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: 1.71
• LOG S: -3.33
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4