3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 662819
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCn2c(ncc2)CC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCn1ccnc1CC)c1nnc(o1)C
• InChI: InChI=1S/C18H22N6O3/c1-4-16-19-7-9-24(16)10-8-20-18(25)21-14-11-13(5-6-15(14)26-3)17-23-22-12(2)27-17/h5-7,9,11H,4,8,10H2,1-3H3,(H2,20,21,25)
• InChIKey: KNROLADHDWNGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.18976189
• LogD (pH = 7.4): 0.6082796
• Log P: 0.80321765
• 摩尔折射率: 112.4336 cm^3
• 极化性: 37.90681 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.819795
• 质子受体: 5
• 质子供体: 2