2-(3-chloro-4-hydroxyphenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 777657
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: c1(c(CNC(=O)Cc2cc(c(cc2)O)Cl)cccn1)N(C)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-20(2)16-12(4-3-7-18-16)10-19-15(22)9-11-5-6-14(21)13(17)8-11/h3-8,21H,9-10H2,1-2H3,(H,19,22)
• InChIKey: QXGBLNAYVZOWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.942098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7899678
• LogD (pH = 7.4): 2.3983386
• Log P: 2.4219031
• Molar Refractivity: 88.068 cm^3
• Polarizability: 33.077957 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -2.12
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5