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

• ChemBase编号: 710590
• 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)CCC)c2)N1CCOCC1
• Canonical SMILES: CCCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c1-3-4-15-19-16(24-20-15)12-5-6-14-13(11-12)18-17(21(14)2)22-7-9-23-10-8-22/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: RIWZYDCEVZCZFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2341433
• LogD (pH = 7.4): 3.5788202
• Log P: 3.5858903
• 摩尔折射率: 102.4116 cm^3
• 极化性: 35.703655 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4