1-(4-cyano-2-ethylphenyl)-3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 502837
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(onc1CC)CN(C(=O)Nc1c(cc(C#N)cc1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1CC)C#N)Cc1onc(n1)CC
• InChI: InChI=1S/C17H21N5O2/c1-4-13-9-12(10-18)7-8-14(13)19-17(23)22(6-3)11-16-20-15(5-2)21-24-16/h7-9H,4-6,11H2,1-3H3,(H,19,23)
• InChIKey: AZWQHWXAXFEYDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.501071
• LogD (pH = 7.4): 3.5010703
• Log P: 3.501071
• 摩尔折射率: 93.3105 cm^3
• 极化性: 33.797615 Å^3
• 极化表面积: 95.05 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: 1
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 6