1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 317883
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1ccccc1C(=O)C)OC
• InChI: InChI=1S/C21H23NO4/c1-14(23)17-6-4-5-7-18(17)21(24)22-11-10-15(13-22)19-12-16(25-2)8-9-20(19)26-3/h4-9,12,15H,10-11,13H2,1-3H3
• InChIKey: DQXNYHVHOFZUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4181175
• LogD (pH = 7.4): 2.4181175
• Log P: 2.4181175
• Molar Refractivity: 100.3666 cm^3
• Polarizability: 38.16185 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.84
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5