N-(3-acetylphenyl)-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 604468
• Molecular Formular: C19H20N4O6
• Molecular Mass: 400.3853
• Monoisotopic Mass: 400.13828438
• SMILES: c1(C(=O)N2C(CC(=O)Nc3cc(C(=O)C)ccc3)COCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H20N4O6/c1-11(24)12-3-2-4-13(7-12)20-16(25)8-14-10-29-6-5-23(14)18(27)15-9-17(26)22-19(28)21-15/h2-4,7,9,14H,5-6,8,10H2,1H3,(H,20,25)(H2,21,22,26,28)
• InChIKey: BLSXZBQMMNSPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)morpholin-3-yl]acetamide
• Synonyms: N-(3-acetylphenyl)-2-{4-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.812808
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0392522
• LogD (pH = 7.4): -1.0553228
• Log P: -1.039043
• Molar Refractivity: 103.099 cm^3
• Polarizability: 38.29465 Å^3
• Polar Surface Area: 133.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 3
• Log P: -1.07
• LOG S: -2.52
• Polar Surface Area: 141.43 Å^2