3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 744904
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N(Cc1onc(n1)CC)CC
• InChI: InChI=1S/C17H22N4O3/c1-4-10-23-14-9-7-8-13(11-14)18-17(22)21(6-3)12-16-19-15(5-2)20-24-16/h4,7-9,11H,1,5-6,10,12H2,2-3H3,(H,18,22)
• InChIKey: XDIQZLDDXKEJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.262175
• LogD (pH = 7.4): 3.2621741
• Log P: 3.262175
• 摩尔折射率: 93.5726 cm^3
• 极化性: 34.317616 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8