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

• ChemBase ID: 444238
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N1(C(=O)c2cc3c(non3)cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)non2)OC
• InChI: InChI=1S/C19H19N3O4/c1-24-14-4-6-18(25-2)15(10-14)13-7-8-22(11-13)19(23)12-3-5-16-17(9-12)21-26-20-16/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: OTRCENAHTPLFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2104926
• LogD (pH = 7.4): 2.2104926
• Log P: 2.2104926
• Molar Refractivity: 96.0406 cm^3
• Polarizability: 37.0809 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -3.33
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4