4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid

• ChemBase编号: 74587
• 分子式: C15H15NO6
• 平均质量: 305.2827
• 单一同位素质量: 305.08993721
• SMILES: O1C(=O)C(=CNCc2ccc(cc2)C(=O)O)C(=O)OC1(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C15H15NO6/c1-15(2)21-13(19)11(14(20)22-15)8-16-7-9-3-5-10(6-4-9)12(17)18/h3-6,8,16H,7H2,1-2H3,(H,17,18)
• InChIKey: QPBKTCPUVGQYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 4-({[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}methyl)benzoic acid
• 别名: 4-({[(4,4-dimethyl-2,6-dioxo-3,5-dioxanylidene)methyl]amino}methyl)benzoic acid

登记号

• MDL号: MFCD01567561
• PubChem SID: 162039506
• PubChem CID: 820500

理论计算性质

• Acid pKa: 4.066126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43487462
• LogD (pH = 7.4): -1.2386022
• Log P: 1.8818598
• 摩尔折射率: 75.8871 cm^3
• 极化性: 29.194052 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true