N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 623676
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(cc(nc1C)CCNC(=O)c1c(OCC(=C)C)cccc1)O
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)11-24-16-7-5-4-6-15(16)18(23)19-9-8-14-10-17(22)21-13(3)20-14/h4-7,10H,1,8-9,11H2,2-3H3,(H,19,23)(H,20,21,22)
• InChIKey: IQGBDTKAARVXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 12.005484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7600765
• LogD (pH = 7.4): 2.760079
• Log P: 2.7600896
• 摩尔折射率: 92.3139 cm^3
• 极化性: 34.827934 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7