3-chloro-5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 517612
• Molecular Formular: C16H13Cl3N2O3
• Molecular Mass: 387.64502
• Monoisotopic Mass: 385.99917533
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl3N2O3/c17-11-2-1-9(5-12(11)18)14-8-21(3-4-24-14)16(23)10-6-13(19)15(22)20-7-10/h1-2,5-7,14H,3-4,8H2,(H,20,22)
• InChIKey: WBSMCWYXSYVNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5268698
• LogD (pH = 7.4): 2.5214558
• Log P: 2.52694
• Molar Refractivity: 93.4183 cm^3
• Polarizability: 35.678623 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -3.13
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2