5-[(dimethylamino)methyl]-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]furan-2-carboxamide

• ChemBase ID: 438024
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC/C=C(/CCC=C(C)C)\C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)7-6-8-15(3)11-12-19-18(21)17-10-9-16(22-17)13-20(4)5/h7,9-11H,6,8,12-13H2,1-5H3,(H,19,21)/b15-11+
• InChIKey: CKTAXYYFMZFTCN-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]furan-2-carboxamide
• Synonyms: 5-[(dimethylamino)methyl]-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93489677
• LogD (pH = 7.4): 2.5977042
• Log P: 2.9901671
• Molar Refractivity: 93.765 cm^3
• Polarizability: 35.014217 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.68
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8