3-(5-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 788555
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(c2cc3c(cc2C)OCO3)n(ccn1)CCc1nc(no1)c1cnccc1
• Canonical SMILES: Cc1cc2OCOc2cc1c1nccn1CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H17N5O3/c1-13-9-16-17(27-12-26-16)10-15(13)20-22-6-8-25(20)7-4-18-23-19(24-28-18)14-3-2-5-21-11-14/h2-3,5-6,8-11H,4,7,12H2,1H3
• InChIKey: SZLJRMRMYMSBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6859236
• LogD (pH = 7.4): 3.2939909
• Log P: 3.316125
• 摩尔折射率: 122.3285 cm^3
• 极化性: 39.25228 Å^3
• 极化表面积: 88.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 88.09 Å^2