5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 780653
• Molecular Formular: C15H13Cl2N3O3
• Molecular Mass: 354.18802
• Monoisotopic Mass: 353.03339665
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H13Cl2N3O3/c16-11-2-1-9(5-12(11)17)13-7-20(3-4-23-13)15(22)10-6-18-8-19-14(10)21/h1-2,5-6,8,13H,3-4,7H2,(H,18,19,21)
• InChIKey: LYLAOPRMPPMAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9034395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.443546
• LogD (pH = 7.4): 1.4318342
• Log P: 1.443699
• Molar Refractivity: 85.516 cm^3
• Polarizability: 32.944695 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.35
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2