N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 775353
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)CN1CCCC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CN1CCCC1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-15(2)14-22-17-9-5-4-8-16(17)12-19(3)18(21)13-20-10-6-7-11-20/h4-5,8-9,15H,6-7,10-14H2,1-3H3
• InChIKey: GQONKWCCWQXWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(2-isobutoxybenzyl)-N-methyl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13646762
• LogD (pH = 7.4): 1.889688
• Log P: 2.5254648
• Molar Refractivity: 90.0493 cm^3
• Polarizability: 35.108887 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.5
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7