2-hydroxy-2-(4-methoxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 769583
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: C(=O)(NCc1ncncc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1ccncn1)O
• InChI: InChI=1S/C14H15N3O3/c1-20-12-4-2-10(3-5-12)13(18)14(19)16-8-11-6-7-15-9-17-11/h2-7,9,13,18H,8H2,1H3,(H,16,19)
• InChIKey: KPHREWVXELCEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.156218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03730938
• LogD (pH = 7.4): 0.03732502
• Log P: 0.03733248
• 摩尔折射率: 72.6406 cm^3
• 极化性: 28.018026 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.26
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5