9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

• ChemBase编号: 194293
• 分子式: C26H25NO7
• 平均质量: 463.4792
• 单一同位素质量: 463.16310215
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)Oc2cc3C(=CC(N4c3c(c2)C(=O)C4=O)(C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H25NO7/c1-14-13-26(2,3)27-22-17(14)11-16(12-18(22)23(29)25(27)30)34-21(28)8-7-15-9-19(31-4)24(33-6)20(10-15)32-5/h7-13H,1-6H3/b8-7+
• InChIKey: WACMYJVKHCGUNV-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• IUPAC传统名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

登记号

• PubChem SID: 164250203
• PubChem CID: 1606824

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9003115
• LogD (pH = 7.4): 3.9003115
• Log P: 3.9003115
• 摩尔折射率: 126.7413 cm^3
• 极化性: 47.95344 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 7
• 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