6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

• ChemBase编号: 191619
• 分子式: C18H21BrO4
• 平均质量: 381.26094
• 单一同位素质量: 380.06232115
• SMILES: C1(C(=O)C(C(OC1=O)C(=O)c1ccc(cc1)Br)(CC)CC)(C)C
• Canonical SMILES: CCC1(CC)C(OC(=O)C(C1=O)(C)C)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C18H21BrO4/c1-5-18(6-2)14(23-16(22)17(3,4)15(18)21)13(20)11-7-9-12(19)10-8-11/h7-10,14H,5-6H2,1-4H3
• InChIKey: NQDVTSFCACHCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
• IUPAC传统名: 6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

登记号

• PubChem SID: 164247529
• PubChem CID: 2921230

理论计算性质

• Acid pKa: 11.602014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3828135
• LogD (pH = 7.4): 5.3827868
• Log P: 5.382814
• 摩尔折射率: 90.0711 cm^3
• 极化性: 35.401085 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds