N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide

• ChemBase ID: 591014
• Molecular Formular: C19H22F2N2O2
• Molecular Mass: 348.3869864
• Monoisotopic Mass: 348.16493439
• SMILES: c1(C(=O)NCC2CN(Cc3oc(c(c3)C)C)CC2)c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H22F2N2O2/c1-12-8-15(25-13(12)2)11-23-7-6-14(10-23)9-22-19(24)18-16(20)4-3-5-17(18)21/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,22,24)
• InChIKey: JADKHFSLNHJUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide
• Synonyms: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.328842E-4
• LogD (pH = 7.4): 1.7429769
• Log P: 2.9150634
• Molar Refractivity: 93.2296 cm^3
• Polarizability: 34.382977 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.53
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5