N-[2-(4-cyclohexylmorpholin-2-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 398177
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nonc1C)CC(=O)NCCC1CN(C2CCCCC2)CCO1
• Canonical SMILES: O=C(Cc1nonc1C)NCCC1OCCN(C1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-13-16(20-24-19-13)11-17(22)18-8-7-15-12-21(9-10-23-15)14-5-3-2-4-6-14/h14-15H,2-12H2,1H3,(H,18,22)
• InChIKey: JAMKQLRWQRGYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclohexylmorpholin-2-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[2-(4-cyclohexylmorpholin-2-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[2-(4-cyclohexylmorpholin-2-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.264055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9303666
• LogD (pH = 7.4): -0.16435978
• Log P: 0.8529347
• 摩尔折射率: 91.318 cm^3
• 极化性: 34.999023 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.05
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6