2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 404872
• Molecular Formular: C18H17Cl2NO3
• Molecular Mass: 366.23848
• Monoisotopic Mass: 365.05854877
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H17Cl2NO3/c19-14-4-2-13(3-5-14)17-11-21(7-8-24-17)18(23)10-12-1-6-16(22)15(20)9-12/h1-6,9,17,22H,7-8,10-11H2
• InChIKey: CSLRUQUVJDAMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
• Synonyms: 2-chloro-4-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.72008
• LogD (pH = 7.4): 3.610972
• Log P: 3.7216673
• Molar Refractivity: 93.929 cm^3
• Polarizability: 36.53083 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.59
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3