2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase ID: 729851
• Molecular Formular: C19H22N4O5
• Molecular Mass: 386.40178
• Monoisotopic Mass: 386.15901982
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CC(=O)Nc2ccccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O5/c24-16-6-8-22(19(27)21-16)9-7-18(26)23-10-11-28-13-15(23)12-17(25)20-14-4-2-1-3-5-14/h1-6,8,15H,7,9-13H2,(H,20,25)(H,21,24,27)
• InChIKey: UOKFUKWFWATMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC Traditional name: 2-{4-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]morpholin-3-yl}-N-phenylacetamide
• Synonyms: 2-{4-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-3-morpholinyl}-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7620125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28566837
• LogD (pH = 7.4): -0.2875062
• Log P: -0.2856448
• Molar Refractivity: 101.0716 cm^3
• Polarizability: 38.182755 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -3.01
• Polar Surface Area: 113.5 Å^2
• Rotatable Bonds: 6