N-benzyl-3-methoxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide

• ChemBase ID: 842918
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C(=O)(c1ncccc1OC)N(Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ncccc1OC)Cc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c1-3-12-19(13-14-8-5-4-6-9-14)17(20)16-15(21-2)10-7-11-18-16/h3-11H,1,12-13H2,2H3
• InChIKey: GTDMRYUQFOUKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-methoxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-3-methoxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• Synonyms: N-allyl-N-benzyl-3-methoxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7374513
• LogD (pH = 7.4): 2.7374675
• Log P: 2.7374678
• Molar Refractivity: 82.6394 cm^3
• Polarizability: 31.505613 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.74
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6