5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 564819
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C16H19N5O2/c1-3-14-18-15(23-19-14)11-4-5-13-12(10-11)17-16(20(13)2)21-6-8-22-9-7-21/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: PNUAPCVFZHZHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.813902
• LogD (pH = 7.4): 3.158581
• Log P: 3.165651
• 摩尔折射率: 97.8106 cm^3
• 极化性: 33.862988 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.13
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 3