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

• ChemBase编号: 723138
• 分子式: C13H15ClN2O3
• 平均质量: 282.7228
• 单一同位素质量: 282.07712003
• SMILES: N1(C(=O)NCCC1=O)CCOc1c(cc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)OCCN1C(=O)CCNC1=O
• InChI: InChI=1S/C13H15ClN2O3/c1-9-2-3-11(10(14)8-9)19-7-6-16-12(17)4-5-15-13(16)18/h2-3,8H,4-7H2,1H3,(H,15,18)
• InChIKey: FPZUGGBABKHPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.50657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.771984
• LogD (pH = 7.4): 1.7719806
• Log P: 1.771984
• 摩尔折射率: 71.0404 cm^3
• 极化性: 27.47078 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: 0.83
• LOG S: -1.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4