2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}butylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 189966
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C1(=C(NCCc2cc(c(cc2)OC)OC)CCC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCCC(=C1C(=O)CC(CC1=O)(C)C)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,23H,6-7,10-11,13-14H2,1-5H3
• InChIKey: BCLMCPBVRSZFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}butylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}butylidene)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 164245876
• PubChem CID: 1369136

理论计算性质

• Acid pKa: 19.200577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8014674
• LogD (pH = 7.4): 3.8014936
• Log P: 3.8014941
• 摩尔折射率: 107.9901 cm^3
• 极化性: 41.379097 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 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