2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

• ChemBase编号: 201245
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: C1(=CNc2c(C(=O)O)cccc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1=CNc1ccccc1C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-16(2)7-13(18)11(14(19)8-16)9-17-12-6-4-3-5-10(12)15(20)21/h3-6,9,17H,7-8H2,1-2H3,(H,20,21)
• InChIKey: BYSUDASOSGOPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid
• IUPAC传统名: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

登记号

• PubChem SID: 164257155
• PubChem CID: 745905

理论计算性质

• Acid pKa: 3.9569933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4599441
• LogD (pH = 7.4): -0.17245783
• Log P: 3.0107572
• 摩尔折射率: 79.5666 cm^3
• 极化性: 29.564783 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds