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

• ChemBase ID: 577596
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(c1cc(ncc1)NC)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccnc(c1)NC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-3-13-22(14-7-10-16-8-5-4-6-9-16)19(23)17-11-12-21-18(15-17)20-2/h4-12,15H,3,13-14H2,1-2H3,(H,20,21)/b10-7+
• InChIKey: BBNPLHYAYSRFAT-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2467668
• LogD (pH = 7.4): 3.333289
• Log P: 3.3345206
• Molar Refractivity: 97.484 cm^3
• Polarizability: 35.73265 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.44
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7