3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide

• ChemBase ID: 859802
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: C(=O)(c1cc(c(cc1)OC)CCOc1ccc(Cl)cc1)NC
• Canonical SMILES: COc1ccc(cc1CCOc1ccc(cc1)Cl)C(=O)NC
• InChI: InChI=1S/C17H18ClNO3/c1-19-17(20)13-3-8-16(21-2)12(11-13)9-10-22-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WMTPFWYYWBUYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide
• Synonyms: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3493984
• LogD (pH = 7.4): 3.3493986
• Log P: 3.3493986
• Molar Refractivity: 87.1319 cm^3
• Polarizability: 33.263447 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.53
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6