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

• ChemBase编号: 431232
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(c2n(C(c3nc(no3)c3cnccc3)C)ccn2)nc2c(s1)CCCC2
• Canonical SMILES: CC(n1ccnc1c1nc2c(s1)CCCC2)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6OS/c1-12(18-23-16(24-26-18)13-5-4-8-20-11-13)25-10-9-21-17(25)19-22-14-6-2-3-7-15(14)27-19/h4-5,8-12H,2-3,6-7H2,1H3
• InChIKey: IUDRNVIPHNVWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[3-(pyridin-3-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-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[1-(3-pyridin-3-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): 3.8703942
• LogD (pH = 7.4): 3.9138258
• Log P: 3.914405
• 摩尔折射率: 133.4852 cm^3
• 极化性: 38.71932 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.64
• LOG S: -6.78
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4