2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(2-phenoxyethyl)acetamide

• ChemBase编号: 665361
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)CCOc1ccccc1
• InChI: InChI=1S/C15H19N3O4/c1-17(9-10-22-12-5-3-2-4-6-12)14(20)11-18-13(19)7-8-16-15(18)21/h2-6H,7-11H2,1H3,(H,16,21)
• InChIKey: RJWFJNAEPBESTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-(2-phenoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.198422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22708924
• LogD (pH = 7.4): -0.22708991
• Log P: -0.22708923
• 摩尔折射率: 78.8946 cm^3
• 极化性: 30.542326 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6