N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-2-yl)acetamide

• ChemBase编号: 348654
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CC1OCCNC1)CC
• Canonical SMILES: CCN(C(=O)CC1CNCCO1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H26N4O3/c1-4-19(15(20)8-12-9-16-5-6-21-12)10-13-17-14(22-18-13)7-11(2)3/h11-12,16H,4-10H2,1-3H3
• InChIKey: FLLZJODGOOQONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-2-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9198769
• LogD (pH = 7.4): -0.19324875
• Log P: 0.88531107
• 摩尔折射率: 83.5429 cm^3
• 极化性: 32.046024 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.55
• LOG S: -1.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7