3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 657602
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CC)C(NC(=O)Nc1c(CCc2ncccc2)cccc1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)Nc1ccccc1CCc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-18-24-19(27-25-18)14(2)22-20(26)23-17-10-5-4-8-15(17)11-12-16-9-6-7-13-21-16/h4-10,13-14H,3,11-12H2,1-2H3,(H2,22,23,26)
• InChIKey: LUDYTWDZZNAWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.576451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5328445
• LogD (pH = 7.4): 3.853541
• Log P: 3.8598537
• 摩尔折射率: 104.5528 cm^3
• 极化性: 38.724045 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.85
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7