3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 545429
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: N1(C(=O)NCCC1=O)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1C(=O)CCNC1=O)OC
• InChI: InChI=1S/C14H18N2O5/c1-19-10-4-3-5-11(20-2)13(10)21-9-8-16-12(17)6-7-15-14(16)18/h3-5H,6-9H2,1-2H3,(H,15,18)
• InChIKey: APXHZOJLMGWWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-1,3-diazinane-2,4-dione
• 别名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.130458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3391754
• LogD (pH = 7.4): 0.3391746
• Log P: 0.3391754
• 摩尔折射率: 74.1208 cm^3
• 极化性: 28.872122 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.1
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6