2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-(3-phenylpropyl)acetamide

• ChemBase编号: 370453
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCCc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C17H23N3O3/c1-2-19(12-6-9-14-7-4-3-5-8-14)16(22)13-20-15(21)10-11-18-17(20)23/h3-5,7-8H,2,6,9-13H2,1H3,(H,18,23)
• InChIKey: ZRCDFVIGOPITBG-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-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-(3-phenylpropyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5840435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9433721
• LogD (pH = 7.4): 0.94337183
• Log P: 0.94337213
• 摩尔折射率: 87.0596 cm^3
• 极化性: 33.49977 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7