2-[2-(butan-2-yl)phenoxy]-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 633345
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(nc(cc1O)O)CCNC(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCc1nc(O)cc(n1)O)C
• InChI: InChI=1S/C18H23N3O4/c1-3-12(2)13-6-4-5-7-14(13)25-11-18(24)19-9-8-15-20-16(22)10-17(23)21-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: VCYZZJJIARKPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.490938
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5435607
• LogD (pH = 7.4): 3.5435271
• Log P: 3.5435612
• 摩尔折射率: 94.1923 cm^3
• 极化性: 35.91363 Å^3
• 极化表面积: 104.57 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: 6
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 8