N-[(2,4-dimethoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 464366
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CC1CNCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC1CNCC1
• InChI: InChI=1S/C15H22N2O3/c1-19-13-4-3-12(14(8-13)20-2)10-17-15(18)7-11-5-6-16-9-11/h3-4,8,11,16H,5-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: HGVLXSHVEUUFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• Synonyms: N-(2,4-dimethoxybenzyl)-2-pyrrolidin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7126236
• LogD (pH = 7.4): -2.6202066
• Log P: 0.5280828
• Molar Refractivity: 77.2303 cm^3
• Polarizability: 30.259731 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.65
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6