4-[4-(dimethylamino)phenyl]-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase编号: 220417
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c12c3c(C(=O)CC(O3)c3ccc(N(C)C)cc3)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: CN(c1ccc(cc1)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C)C
• InChI: InChI=1S/C23H23NO4/c1-12-10-19-21(13(2)14(3)23(26)28-19)22-20(12)17(25)11-18(27-22)15-6-8-16(9-7-15)24(4)5/h6-10,18H,11H2,1-5H3
• InChIKey: WJJBQRNAMWKGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

登记号

• PubChem SID: 164276327
• PubChem CID: 17572229

理论计算性质

• Acid pKa: 14.899002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.146753
• LogD (pH = 7.4): 4.22129
• Log P: 4.222328
• 摩尔折射率: 108.9466 cm^3
• 极化性: 41.081844 Å^3
• 极化表面积: 55.84 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

• 分类: Derivatives & analogs of Natural Compounds