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

• ChemBase编号: 614814
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)C(C)C)c2)N1CCOCC1
• Canonical SMILES: CC(c1noc(n1)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)15-19-16(24-20-15)12-4-5-14-13(10-12)18-17(21(14)3)22-6-8-23-9-7-22/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: GWFLINKLSFVYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.53
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.27

JChem

• 摩尔折射率: 102.3851 cm^3
• 极化性: 35.70349 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3505847
• LogD (pH = 7.4): 3.6952431
• Log P: 3.7023127