3-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 737060
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: N1(C(=O)NCCC1=O)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H15FN2O3/c15-11-5-3-10(4-6-11)12(18)2-1-9-17-13(19)7-8-16-14(17)20/h3-6H,1-2,7-9H2,(H,16,20)
• InChIKey: JSCOAWLFSHYNKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8643875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91106653
• LogD (pH = 7.4): 0.9110651
• Log P: 0.9110666
• 摩尔折射率: 70.2147 cm^3
• 极化性: 26.562819 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.45
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5