2-(5-chloro-2-ethoxyphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 653915
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1(c(c2c(ccc(c2)Cl)OCC)nccc1)C(=O)N(C)C
• Canonical SMILES: CCOc1ccc(cc1c1ncccc1C(=O)N(C)C)Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-4-21-14-8-7-11(17)10-13(14)15-12(6-5-9-18-15)16(20)19(2)3/h5-10H,4H2,1-3H3
• InChIKey: NQWDZWYMTFRNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(5-chloro-2-ethoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-(5-chloro-2-ethoxyphenyl)-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8893566
• LogD (pH = 7.4): 2.889817
• Log P: 2.889823
• Molar Refractivity: 83.5537 cm^3
• Polarizability: 33.116848 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.9
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4