N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase ID: 697830
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12(2)18(24)22-16-8-7-13(3)10-15(16)19(25)23(4)11-14-6-5-9-21-17(14)20/h5-10,12H,11H2,1-4H3,(H,22,24)
• InChIKey: SJADRZJHNCWPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• Synonyms: N-[(2-chloropyridin-3-yl)methyl]-2-(isobutyrylamino)-N,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.246904
• LogD (pH = 7.4): 4.2469125
• Log P: 4.246915
• Molar Refractivity: 102.3572 cm^3
• Polarizability: 37.806213 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.32
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5