N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase ID: 740092
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)c1cnccc1
• Canonical SMILES: C=CCN(C(=O)c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H15ClN2O/c1-2-10-19(12-14-6-3-4-8-15(14)17)16(20)13-7-5-9-18-11-13/h2-9,11H,1,10,12H2
• InChIKey: DDVPIULMPLLSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1084352
• LogD (pH = 7.4): 3.1132712
• Log P: 3.1133335
• Molar Refractivity: 81.353 cm^3
• Polarizability: 30.84269 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.01
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5