3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 732099
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: C(=O)(Nc1cc(cnc1)C)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C11H17N3O3/c1-9-6-10(8-12-7-9)14-11(16)13-2-4-17-5-3-15/h6-8,15H,2-5H2,1H3,(H2,13,14,16)
• InChIKey: BCCNVEOCUVFMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methylpyridin-3-yl)urea
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.171148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41400534
• LogD (pH = 7.4): -0.3412818
• Log P: -0.34024185
• 摩尔折射率: 64.7145 cm^3
• 极化性: 24.09925 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.17
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6