4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

• ChemBase编号: 220800
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c12c3c(C(=O)CC(O3)c3ccc(N(C)C)cc3)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: O=C1CC(Oc2c1c(C)cc1c2c2CCCc2c(=O)o1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H23NO4/c1-13-11-20-22(16-5-4-6-17(16)24(27)29-20)23-21(13)18(26)12-19(28-23)14-7-9-15(10-8-14)25(2)3/h7-11,19H,4-6,12H2,1-3H3
• InChIKey: ZMYNQDCJYIIHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

登记号

• PubChem SID: 164276710
• PubChem CID: 42648670

理论计算性质

• Acid pKa: 14.897551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1275954
• LogD (pH = 7.4): 4.2021327
• Log P: 4.203171
• 摩尔折射率: 111.7454 cm^3
• 极化性: 42.195145 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