5-ethyl-4-({5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide

• ChemBase ID: 828569
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC(=CCC1)CN(C(=O)C)C
• Canonical SMILES: CCc1oc(cc1CN1CCC=C(C1)CN(C(=O)C)C)C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-4-15-14(8-16(23-15)17(18)22)11-20-7-5-6-13(10-20)9-19(3)12(2)21/h6,8H,4-5,7,9-11H2,1-3H3,(H2,18,22)
• InChIKey: UWZQWBMNWBKIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-({5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-4-({3-[(N-methylacetamido)methyl]-5,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• Synonyms: 4-{[5-{[acetyl(methyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]methyl}-5-ethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8303996
• LogD (pH = 7.4): -0.22434853
• Log P: 0.09019616
• Molar Refractivity: 90.903 cm^3
• Polarizability: 33.834583 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.23
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6