N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 418234
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: n1c(cc(nc1)CNC(=O)COc1ccc(C(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H17N3O4/c1-2-14(20)11-3-5-13(6-4-11)23-9-16(22)17-8-12-7-15(21)19-10-18-12/h3-7,10H,2,8-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: NJAOYBQZWASTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.589111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1417997
• LogD (pH = 7.4): 1.1417743
• Log P: 1.1418015
• 摩尔折射率: 83.4035 cm^3
• 极化性: 31.768332 Å^3
• 极化表面积: 101.41 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.47
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 7