3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 431896
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(CC1CCN(C1)C)CC
• InChI: InChI=1S/C20H30N2O3/c1-5-12-25-18-9-8-17(13-19(18)24-7-3)20(23)22(6-2)15-16-10-11-21(4)14-16/h5,8-9,13,16H,1,6-7,10-12,14-15H2,2-4H3
• InChIKey: QIULLFZPFBXHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: 3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• Synonyms: 4-(allyloxy)-3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67409456
• LogD (pH = 7.4): 0.954416
• Log P: 2.4851563
• Molar Refractivity: 102.0854 cm^3
• Polarizability: 39.007797 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -3.68
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9