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

• ChemBase编号: 769416
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)C1COCC1)c2)N1CCOCC1
• Canonical SMILES: Cn1c(nc2c1ccc(c2)c1onc(n1)C1COCC1)N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c1-22-15-3-2-12(17-20-16(21-26-17)13-4-7-25-11-13)10-14(15)19-18(22)23-5-8-24-9-6-23/h2-3,10,13H,4-9,11H2,1H3
• InChIKey: LYWNXRQXFDSLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1949308
• LogD (pH = 7.4): 2.5395648
• Log P: 2.5466337
• 摩尔折射率: 107.1794 cm^3
• 极化性: 37.51987 Å^3
• 极化表面积: 78.44 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 3