2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide

• ChemBase编号: 529026
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(C(c1ccc(cc1)OC)CC)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CN1C(=O)CCNC1=O)C)CC
• InChI: InChI=1S/C17H23N3O4/c1-4-14(12-5-7-13(24-3)8-6-12)19(2)16(22)11-20-15(21)9-10-18-17(20)23/h5-8,14H,4,9-11H2,1-3H3,(H,18,23)
• InChIKey: OYKQOKRDKLETAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.523835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63476044
• LogD (pH = 7.4): 0.6347601
• Log P: 0.63476044
• 摩尔折射率: 88.361 cm^3
• 极化性: 34.20015 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: -0.24
• LOG S: -2.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6