N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase ID: 716618
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cncc(c1)C)CC
• InChI: InChI=1S/C19H22N2O2/c1-4-9-23-18-8-6-7-16(11-18)14-21(5-2)19(22)17-10-15(3)12-20-13-17/h4,6-8,10-13H,1,5,9,14H2,2-3H3
• InChIKey: MWSJEQWLQMLJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: N-[3-(allyloxy)benzyl]-N-ethyl-5-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2070255
• LogD (pH = 7.4): 3.2216563
• Log P: 3.2218468
• Molar Refractivity: 92.8012 cm^3
• Polarizability: 35.105484 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -4.38
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7