N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide

• ChemBase ID: 464259
• Molecular Formular: C18H20ClNO3S
• Molecular Mass: 365.8743
• Monoisotopic Mass: 365.08524219
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)Cc1cc(O)ccc1
• Canonical SMILES: OCCN(C(=O)Cc1cccc(c1)O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClNO3S/c19-15-4-6-17(7-5-15)24-11-9-20(8-10-21)18(23)13-14-2-1-3-16(22)12-14/h1-7,12,21-22H,8-11,13H2
• InChIKey: IJRUYUFBEVZQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.59
• LOG S: -4.35
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 99.1103 cm^3
• Polarizability: 38.316357 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.438061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0319839
• LogD (pH = 7.4): 3.0280964
• Log P: 3.0320334