N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide

• ChemBase ID: 531140
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)c1cnccc1
• Canonical SMILES: COCCN(C(=O)c1cccnc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H22N2O2/c1-3-15-6-8-16(9-7-15)14-20(11-12-22-2)18(21)17-5-4-10-19-13-17/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: MJDWDFBPBCMYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• Synonyms: N-(4-ethylbenzyl)-N-(2-methoxyethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6841419
• LogD (pH = 7.4): 2.6889913
• Log P: 2.6890535
• Molar Refractivity: 88.0712 cm^3
• Polarizability: 33.517735 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: 2.88
• LOG S: -3.84
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7