N-ethyl-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide

• ChemBase编号: 545513
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(CCOc1c(C)cccc1)CC)C)O
• Canonical SMILES: CCN(C(=O)CCc1c(C)nc(nc1C)O)CCOc1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-5-23(12-13-26-18-9-7-6-8-14(18)2)19(24)11-10-17-15(3)21-20(25)22-16(17)4/h6-9H,5,10-13H2,1-4H3,(H,21,22,25)
• InChIKey: OVJOPASXHGQRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
• IUPAC传统名: N-ethyl-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
• 别名: N-ethyl-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.924695
• LogD (pH = 7.4): 2.9247015
• Log P: 2.924702
• 摩尔折射率: 101.6984 cm^3
• 极化性: 38.816833 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.0
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8