5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 335089
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-11-15(19(24)21-13)10-18(23)22-7-8-26-17(12-22)9-14-3-5-16(25-2)6-4-14/h3-6,11,17H,7-10,12H2,1-2H3,(H,20,21,24)
• InChIKey: PBFXIUJTEQYAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[2-(4-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34783173
• LogD (pH = 7.4): 0.34235346
• Log P: 0.34793264
• Molar Refractivity: 96.1643 cm^3
• Polarizability: 37.11017 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.92
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5