(9Z)-9-(ethylimino)-3,3-dimethyl-1,2,3,4,9,10-hexahydroacridin-1-one; oxalic acid

• ChemBase编号: 180857
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12/c(=N\CC)/c3c([nH]c1CC(CC2=O)(C)C)cccc3.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC/N=c/1\c2C(=O)CC(Cc2[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C17H20N2O.C2H2O4/c1-4-18-16-11-7-5-6-8-12(11)19-13-9-17(2,3)10-14(20)15(13)16;3-1(4)2(5)6/h5-8H,4,9-10H2,1-3H3,(H,18,19);(H,3,4)(H,5,6)
• InChIKey: MJFZPUBZNNCGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9Z)-9-(ethylimino)-3,3-dimethyl-1,2,3,4,9,10-hexahydroacridin-1-one; oxalic acid
• IUPAC传统名: (9Z)-9-(ethylimino)-3,3-dimethyl-4,10-dihydro-2H-acridin-1-one; oxalic acid

登记号

• PubChem SID: 164236767
• PubChem CID: 9549519

理论计算性质

• Acid pKa: 6.849196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07327436
• LogD (pH = 7.4): 1.2080051
• Log P: 1.315818
• 摩尔折射率: 83.937 cm^3
• 极化性: 30.81739 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds