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

• ChemBase ID: 573757
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(c(ccc(c1)CCNC(=O)CC1CNCC1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC2CNCC2)ccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-20-14-4-3-12(9-15(14)21-2)6-8-18-16(19)10-13-5-7-17-11-13/h3-4,9,13,17H,5-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: IGDHREUULWOCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4239624
• LogD (pH = 7.4): -2.3315458
• Log P: 0.81674397
• Molar Refractivity: 81.9853 cm^3
• Polarizability: 32.102596 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.1
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7