2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide

• ChemBase ID: 387665
• Molecular Formular: C19H22ClNO4
• Molecular Mass: 363.83528
• Monoisotopic Mass: 363.12373587
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H22ClNO4/c1-3-24-17-6-4-5-7-18(17)25-11-10-21(2)19(23)13-14-8-9-16(22)15(20)12-14/h4-9,12,22H,3,10-11,13H2,1-2H3
• InChIKey: JBKVVLBBRAGWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3934817
• LogD (pH = 7.4): 3.284374
• Log P: 3.3950694
• Molar Refractivity: 97.5309 cm^3
• Polarizability: 37.87941 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -4.3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8