2-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 325169
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(nc2c(s1)CCCC2)c1n(ccn1)CCc1nc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CCn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H18N6OS/c1-2-7-15-13(5-1)22-19(27-15)18-21-10-12-25(18)11-8-16-23-17(24-26-16)14-6-3-4-9-20-14/h3-4,6,9-10,12H,1-2,5,7-8,11H2
• InChIKey: FBBBRQQLJFPONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9219458
• LogD (pH = 7.4): 3.9671896
• Log P: 3.9678028
• 摩尔折射率: 133.3187 cm^3
• 极化性: 38.65105 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.05
• LOG S: -6.27
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5