1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase ID: 756711
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)COc1ccccc1OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-16-8-9-18(25-2)17(12-16)15-10-11-22(13-15)21(23)14-27-20-7-5-4-6-19(20)26-3/h4-9,12,15H,10-11,13-14H2,1-3H3
• InChIKey: KXMGVIAJKZERQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-[(2-methoxyphenoxy)acetyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.576426
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3655279
• LogD (pH = 7.4): 2.3655279
• Log P: 2.3655279
• Molar Refractivity: 101.7186 cm^3
• Polarizability: 39.687786 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -4.31
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7