2-(morpholin-4-yl)-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 742166
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(n(c2c(n1)cccc2)Cc1nc(no1)COc1ccccc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2c(n1Cc1onc(n1)COc1ccccc1)cccc2
• InChI: InChI=1S/C21H21N5O3/c1-2-6-16(7-3-1)28-15-19-23-20(29-24-19)14-26-18-9-5-4-8-17(18)22-21(26)25-10-12-27-13-11-25/h1-9H,10-15H2
• InChIKey: GGMBHUPQBATYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3533945
• LogD (pH = 7.4): 3.8334603
• Log P: 3.8457046
• 摩尔折射率: 107.9838 cm^3
• 极化性: 41.68169 Å^3
• 极化表面积: 78.44 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: 2.96
• LOG S: -4.58
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6