methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 190098
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: C\1(=C/NCCc2cc(c(cc2)OC)OC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C\NCCc2ccc(c(c2)OC)OC)/C(=O)CC1(C)C
• InChI: InChI=1S/C21H27NO6/c1-21(2)11-15(23)14(19(24)18(21)20(25)28-5)12-22-9-8-13-6-7-16(26-3)17(10-13)27-4/h6-7,10,12,18,22H,8-9,11H2,1-5H3/b14-12-
• InChIKey: KHVCOTSEDNAVFW-OWBHPGMISA-N

名称和登记号

名称

• IUPAC标准名: methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164246008
• PubChem CID: 16397433

理论计算性质

• Acid pKa: 9.234247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.875883
• LogD (pH = 7.4): 2.8697054
• Log P: 2.6426365
• 摩尔折射率: 104.1068 cm^3
• 极化性: 40.34386 Å^3
• 极化表面积: 90.93 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