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

• ChemBase ID: 758717
• Molecular Formular: C17H16Cl2N2O4
• Molecular Mass: 383.22594
• Monoisotopic Mass: 382.04871236
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O4/c1-24-15-8-20-13(7-14(15)22)17(23)21-4-5-25-16(9-21)10-2-3-11(18)12(19)6-10/h2-3,6-8,16H,4-5,9H2,1H3,(H,20,22)
• InChIKey: OFTIAODYAQYYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1815443
• LogD (pH = 7.4): 2.17569
• Log P: 2.18162
• Molar Refractivity: 96.2228 cm^3
• Polarizability: 36.333305 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.59
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3