1-(3-cyano-4-ethoxyphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 597460
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1cc(C#N)c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-5-25-15-7-6-14(9-13(15)10-19)20-18(24)23(4)11-16-21-17(26-22-16)8-12(2)3/h6-7,9,12H,5,8,11H2,1-4H3,(H,20,24)
• InChIKey: OSNKDIKTEBVFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.619633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1131105
• LogD (pH = 7.4): 3.1131103
• Log P: 3.1131105
• 摩尔折射率: 99.2811 cm^3
• 极化性: 36.41492 Å^3
• 极化表面积: 104.28 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.51
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 7