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

• ChemBase编号: 403990
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)NCCC1=O)CCOc1c(c(ccc1)C)C
• Canonical SMILES: O=C1CCNC(=O)N1CCOc1cccc(c1C)C
• InChI: InChI=1S/C14H18N2O3/c1-10-4-3-5-12(11(10)2)19-9-8-16-13(17)6-7-15-14(16)18/h3-5H,6-9H2,1-2H3,(H,15,18)
• InChIKey: MQTJJSOTDPZGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6813607
• LogD (pH = 7.4): 1.6813605
• Log P: 1.6813607
• 摩尔折射率: 71.2768 cm^3
• 极化性: 27.294384 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4