9-{[(2,4-dimethylphenyl)methyl]amino}-3,3-dimethyl-1,2,3,4-tetrahydroacridin-1-one; oxalic acid

• ChemBase编号: 180843
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c12c(c3c(nc1CC(CC2=O)(C)C)cccc3)NCc1c(cc(cc1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.Cc1ccc(c(c1)C)CNc1c2C(=O)CC(Cc2nc2c1cccc2)(C)C
• InChI: InChI=1S/C24H26N2O.C2H2O4/c1-15-9-10-17(16(2)11-15)14-25-23-18-7-5-6-8-19(18)26-20-12-24(3,4)13-21(27)22(20)23;3-1(4)2(5)6/h5-11H,12-14H2,1-4H3,(H,25,26);(H,3,4)(H,5,6)
• InChIKey: XXXUDRWHTBDFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(2,4-dimethylphenyl)methyl]amino}-3,3-dimethyl-1,2,3,4-tetrahydroacridin-1-one; oxalic acid
• IUPAC传统名: 9-{[(2,4-dimethylphenyl)methyl]amino}-3,3-dimethyl-2,4-dihydroacridin-1-one; oxalic acid

登记号

• PubChem SID: 164236753
• PubChem CID: 52993138

理论计算性质

• Acid pKa: 17.264381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.782731
• LogD (pH = 7.4): 5.721391
• Log P: 5.7738557
• 摩尔折射率: 111.7367 cm^3
• 极化性: 43.49655 Å^3
• 极化表面积: 41.99 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

• 成盐信息: (COOH)2
• 简要说明: 2 Tautomers (3:1)
• 分类: Rare Derivatives of Natural Compounds