2-[2-(butan-2-yl)phenoxy]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 852498
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(cc(nc1C)CCNC(=O)COc1c(C(CC)C)cccc1)O
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-13(2)16-7-5-6-8-17(16)25-12-19(24)20-10-9-15-11-18(23)22-14(3)21-15/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: FZTUGMSKNIVQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.008053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3973515
• LogD (pH = 7.4): 3.3973541
• Log P: 3.3973646
• 摩尔折射率: 96.4894 cm^3
• 极化性: 37.04784 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8