[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[2-methyl-2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 571288
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(noc1C1CCC1)CN(CC(N1CCOCC1)(C)C)CC
• Canonical SMILES: CCN(CC(N1CCOCC1)(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H30N4O2/c1-4-20(13-17(2,3)21-8-10-22-11-9-21)12-15-18-16(23-19-15)14-6-5-7-14/h14H,4-13H2,1-3H3
• InChIKey: QGFGHDVFNOWWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-methyl-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21747878
• LogD (pH = 7.4): 1.8385295
• Log P: 2.1629348
• 摩尔折射率: 92.0676 cm^3
• 极化性: 35.273445 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.23
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7