1-ethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 388021
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2nc3c(n2CC)cccc3)CCC1
• Canonical SMILES: CCn1c(CN2CCCC2c2onc(n2)c2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-2-27-17-7-4-3-6-16(17)23-19(27)14-26-13-5-8-18(26)21-24-20(25-28-21)15-9-11-22-12-10-15/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3
• InChIKey: LVLIPWWHTWOOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-ethyl-2-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.430346
• LogD (pH = 7.4): 3.328011
• Log P: 3.3674428
• 摩尔折射率: 117.5797 cm^3
• 极化性: 42.34537 Å^3
• 极化表面积: 72.87 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: 2.38
• LOG S: -2.96
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5