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

• ChemBase编号: 596046
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CCNC(=O)Nc1c(cc(C#N)cc1)CC)C1CC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C17H19N5O2/c1-2-12-9-11(10-18)3-6-14(12)20-17(23)19-8-7-15-21-16(22-24-15)13-4-5-13/h3,6,9,13H,2,4-5,7-8H2,1H3,(H2,19,20,23)
• InChIKey: BDWCEKCVKTTYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1727076
• LogD (pH = 7.4): 3.172707
• Log P: 3.1727076
• 摩尔折射率: 91.1369 cm^3
• 极化性: 33.08038 Å^3
• 极化表面积: 103.84 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: 1.87
• LOG S: -3.44
• 极化表面积: 103.84 Å^2
• 可自由旋转的化学键: 6