5-{1-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole

• ChemBase编号: 632577
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(ncc1)c1cc(c(cc1)OC)OCC)C(c1nc(no1)CC)C
• Canonical SMILES: CCOc1cc(ccc1OC)c1nccn1C(c1onc(n1)CC)C
• InChI: InChI=1S/C18H22N4O3/c1-5-16-20-18(25-21-16)12(3)22-10-9-19-17(22)13-7-8-14(23-4)15(11-13)24-6-2/h7-12H,5-6H2,1-4H3
• InChIKey: HXRNUWFXUVTVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[2-(3-ethoxy-4-methoxyphenyl)imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole
• 别名: 5-{1-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-3-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.880447
• LogD (pH = 7.4): 3.441344
• Log P: 3.459948
• 摩尔折射率: 104.987 cm^3
• 极化性: 36.202145 Å^3
• 极化表面积: 75.2 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: 0
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7