2-(methylamino)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-4-carboxamide

• ChemBase ID: 440321
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N(CC1OCCC1)C/C=C/c1ccccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-22-20-15-18(11-12-23-20)21(25)24(16-19-10-6-14-26-19)13-5-9-17-7-3-2-4-8-17/h2-5,7-9,11-12,15,19H,6,10,13-14,16H2,1H3,(H,22,23)/b9-5+
• InChIKey: WSESKGUSKLSSGO-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7868826
• LogD (pH = 7.4): 2.872561
• Log P: 2.8737793
• Molar Refractivity: 106.4661 cm^3
• Polarizability: 39.366955 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.72
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7