2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase ID: 410229
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1ccncc1C)C)O
• InChI: InChI=1S/C16H17ClN2O2/c1-11-9-18-7-6-13(11)10-19(2)16(21)15(20)12-4-3-5-14(17)8-12/h3-9,15,20H,10H2,1-2H3
• InChIKey: AULYNUDSOMVHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8849128
• LogD (pH = 7.4): 2.1551507
• Log P: 2.160512
• Molar Refractivity: 82.6211 cm^3
• Polarizability: 31.84407 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -1.7
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4