2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 361442
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CN1C(=O)CCNC1=O)CC
• InChI: InChI=1S/C14H21N5O4/c1-3-5-11-16-10(17-23-11)8-18(4-2)13(21)9-19-12(20)6-7-15-14(19)22/h3-9H2,1-2H3,(H,15,22)
• InChIKey: XWHWVVJWKKZTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.682339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.015140748
• LogD (pH = 7.4): -0.015142962
• Log P: -0.015140715
• 摩尔折射率: 81.499 cm^3
• 极化性: 30.539333 Å^3
• 极化表面积: 108.64 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: -1.32
• LOG S: -1.74
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7