2-[4-(2-chloro-6-methoxyphenyl)-2-methylphenoxy]acetamide

• ChemBase ID: 697042
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: c1(c2c(Cl)cccc2OC)cc(c(OCC(=O)N)cc1)C
• Canonical SMILES: COc1cccc(c1c1ccc(c(c1)C)OCC(=O)N)Cl
• InChI: InChI=1S/C16H16ClNO3/c1-10-8-11(6-7-13(10)21-9-15(18)19)16-12(17)4-3-5-14(16)20-2/h3-8H,9H2,1-2H3,(H2,18,19)
• InChIKey: GZEGJRGTZYRGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloro-6-methoxyphenyl)-2-methylphenoxy]acetamide
• IUPAC Traditional name: 2-[4-(2-chloro-6-methoxyphenyl)-2-methylphenoxy]acetamide
• Synonyms: 2-[(2'-chloro-6'-methoxy-3-methylbiphenyl-4-yl)oxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0936353
• LogD (pH = 7.4): 3.0936353
• Log P: 3.0936353
• Molar Refractivity: 81.8734 cm^3
• Polarizability: 32.992817 Å^3
• Polar Surface Area: 61.55 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: 3.25
• LOG S: -4.21
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5