2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide

• ChemBase ID: 344288
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)Nc1cc2oc(nc2cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)Nc1ccc2c(c1)oc(n2)c1ccccc1C
• InChI: InChI=1S/C22H20N4O3/c1-12-6-4-5-7-16(12)22-26-18-9-8-15(10-19(18)29-22)25-20(27)11-17-13(2)23-14(3)24-21(17)28/h4-10H,11H2,1-3H3,(H,25,27)(H,23,24,28)
• InChIKey: WGUDHIBCSNTJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5318923
• LogD (pH = 7.4): 2.5260804
• Log P: 2.5319793
• Molar Refractivity: 120.8775 cm^3
• Polarizability: 42.760513 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -4.09
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4