3-(2,5-dimethoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine

• ChemBase ID: 568670
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)C2CCOCC2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)C1CCOCC1)OC
• InChI: InChI=1S/C18H25NO4/c1-21-15-3-4-17(22-2)16(11-15)14-5-8-19(12-14)18(20)13-6-9-23-10-7-13/h3-4,11,13-14H,5-10,12H2,1-2H3
• InChIKey: AZLBBDXAIUBPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4273009
• LogD (pH = 7.4): 1.4273013
• Log P: 1.4273013
• Molar Refractivity: 88.044 cm^3
• Polarizability: 34.229973 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.08
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4