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-dimethoxyphenyl)prop-2-enoate

• ChemBase编号: 201058
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)Oc2cc3C(=CC(N4c3c(c2)C(=O)C4=O)(C)C)C)ccc1OC
• InChI: InChI=1S/C25H23NO6/c1-14-13-25(2,3)26-22-17(14)11-16(12-18(22)23(28)24(26)29)32-21(27)9-7-15-6-8-19(30-4)20(10-15)31-5/h6-13H,1-5H3/b9-7+
• InChIKey: NTRLNTXFAYJAQN-VQHVLOKHSA-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-dimethoxyphenyl)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-dimethoxyphenyl)prop-2-enoate

登记号

• PubChem SID: 164256968
• PubChem CID: 1758924

理论计算性质

• LogD (pH = 7.4): 4.0579824
• Log P: 4.0579824
• 摩尔折射率: 120.2781 cm^3
• 极化性: 45.418217 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0579824

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds