benzyl N-[2-(5-hydroxypyrimidin-2-yl)ethyl]carbamate

• ChemBase编号: 803837
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N(C(=O)OCc1ccccc1)CCc1ncc(cn1)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ncc(cn1)O
• InChI: InChI=1S/C14H15N3O3/c18-12-8-16-13(17-9-12)6-7-15-14(19)20-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H,15,19)
• InChIKey: COWYCZZNXMDJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[2-(5-hydroxypyrimidin-2-yl)ethyl]carbamate
• IUPAC传统名: benzyl N-[2-(5-hydroxypyrimidin-2-yl)ethyl]carbamate
• 别名: BENZYL [2-(5-HYDROXYPYRIMIDIN-2-YL)ETHYL]CARBAMATE

理论计算性质

• Acid pKa: 7.8212357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7650361
• LogD (pH = 7.4): 1.6329275
• Log P: 1.7670518
• 摩尔折射率: 73.0667 cm^3
• 极化性: 28.026384 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%