3-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 705647
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)NCC2CN(CC2)C/C=C/c2ccccc2)c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-16-10-13-24-19(16)20(23)21-14-18-9-12-22(15-18)11-5-8-17-6-3-2-4-7-17/h2-8,10,13,18H,9,11-12,14-15H2,1H3,(H,21,23)/b8-5+
• InChIKey: LGXRGAIPVOLNEM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: 3-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16249852
• LogD (pH = 7.4): 1.9132941
• Log P: 3.040014
• Molar Refractivity: 97.9657 cm^3
• Polarizability: 36.755165 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.26
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6