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

• ChemBase编号: 700513
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(C#N)c(cc1)OCC)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-5-25-15-7-6-14(10-13(15)11-19)20-18(24)23(4)9-8-16-21-17(12(2)3)26-22-16/h6-7,10,12H,5,8-9H2,1-4H3,(H,20,24)
• InChIKey: NLBNYNQHQILLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1123824
• LogD (pH = 7.4): 3.1123824
• Log P: 3.1123827
• 摩尔折射率: 99.4054 cm^3
• 极化性: 36.41562 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: 2.5
• LOG S: -4.21
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 7