1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 362343
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(onc1CCOC)c1cnc(N2CCN(c3c(cncc3)C)CCC2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H26N6O2/c1-16-14-22-8-6-18(16)26-9-3-10-27(12-11-26)20-5-4-17(15-23-20)21-24-19(25-29-21)7-13-28-2/h4-6,8,14-15H,3,7,9-13H2,1-2H3
• InChIKey: XTVFXZMZXSGQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9814045
• LogD (pH = 7.4): 2.126821
• Log P: 3.0759032
• 摩尔折射率: 124.4364 cm^3
• 极化性: 42.17746 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.36
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6