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

• ChemBase编号: 465839
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.187733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3377829
• LogD (pH = 7.4): 2.337783
• Log P: 2.337783
• 摩尔折射率: 110.0245 cm^3
• 极化性: 41.67057 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8