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

• ChemBase编号: 671219
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1c(onc1CC)CN(C(=O)C1OCCNC1)CC
• Canonical SMILES: CCN(C(=O)C1CNCCO1)Cc1nc(no1)CC
• InChI: InChI=1S/C12H20N4O3/c1-3-10-14-11(19-15-10)8-16(4-2)12(17)9-7-13-5-6-18-9/h9,13H,3-8H2,1-2H3
• InChIKey: WHCAHYIXQNWJEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.92195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1228664
• LogD (pH = 7.4): -0.4167075
• Log P: 0.08036203
• 摩尔折射率: 69.769 cm^3
• 极化性: 26.5582 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5