N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 465839
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(=O)n(CC(=O)N(Cc2ccc(cc2)OC)CCC2=CCCCC2)cccn1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cn1cccnc1=O)CCC1=CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-10-8-19(9-11-20)16-24(15-12-18-6-3-2-4-7-18)21(26)17-25-14-5-13-23-22(25)27/h5-6,8-11,13-14H,2-4,7,12,15-17H2,1H3
• InChIKey: CGBSGFGZDJXYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.187733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3377829
• LogD (pH = 7.4): 2.337783
• Log P: 2.337783
• Molar Refractivity: 110.0245 cm^3
• Polarizability: 41.67057 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.7
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8