(4E)-4-(furan-2-ylmethylidene)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase编号: 231000
• 分子式: C20H17NO3
• 平均质量: 319.35388
• 单一同位素质量: 319.12084341
• SMILES: c12/C(=C/c3occc3)/CC(Cc1c(c1c(n2)cccc1)C(=O)O)C
• Canonical SMILES: CC1C/C(=C\c2ccco2)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C20H17NO3/c1-12-9-13(11-14-5-4-8-24-14)19-16(10-12)18(20(22)23)15-6-2-3-7-17(15)21-19/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b13-11+
• InChIKey: WDNKRKFOOOXQKH-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-(furan-2-ylmethylidene)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC传统名: (4E)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
• 别名: 4-Furan-2-ylmethylene-2-methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

登记号

• MDL号: MFCD03955553
• PubChem SID: 164286910
• PubChem CID: 5942125

理论计算性质

• Acid pKa: 3.589613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7310195
• LogD (pH = 7.4): 1.3019717
• Log P: 4.6550994
• 摩尔折射率: 91.3798 cm^3
• 极化性: 35.888554 Å^3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.233

产品相关信息

• 纯度: 95%