N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 709142
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C)cc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-11-7-12(2)9-14(8-11)25-6-5-21(4)16(22)10-15-13(3)19-18(24)20-17(15)23/h7-9H,5-6,10H2,1-4H3,(H2,19,20,23,24)
• InChIKey: AQEDUANGUARWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• Synonyms: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1779453
• LogD (pH = 7.4): 1.1767182
• Log P: 1.177961
• Molar Refractivity: 94.6621 cm^3
• Polarizability: 35.64281 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.02
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6