1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 323116
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c1(=O)n(CC(=O)N2CC(c3ccc(cc3)Cl)OCC2)cccn1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H16ClN3O3/c17-13-4-2-12(3-5-13)14-10-19(8-9-23-14)15(21)11-20-7-1-6-18-16(20)22/h1-7,14H,8-11H2
• InChIKey: KSJQOAZLBNHACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.185652
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86544675
• LogD (pH = 7.4): 0.86544687
• Log P: 0.86544687
• Molar Refractivity: 85.8378 cm^3
• Polarizability: 32.807842 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.93
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3