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

• ChemBase编号: 404402
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NCCN(C)C)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)NCCN(C)C
• InChI: InChI=1S/C15H21N5O2/c1-4-13-18-14(22-19-13)11-7-5-6-8-12(11)17-15(21)16-9-10-20(2)3/h5-8H,4,9-10H2,1-3H3,(H2,16,17,21)
• InChIKey: UDHOYLRRPDVAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.119262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61465794
• LogD (pH = 7.4): 1.1637424
• Log P: 2.3020241
• 摩尔折射率: 97.4825 cm^3
• 极化性: 32.39604 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.68
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6