2-[4-(dimethylamino)phenyl]-10-ethyl-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase编号: 221293
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(N(C)C)cc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H23NO4/c1-5-14-11-20(26)27-19-10-13(2)21-17(25)12-18(28-23(21)22(14)19)15-6-8-16(9-7-15)24(3)4/h6-11,18H,5,12H2,1-4H3
• InChIKey: ZBHKDZJONFRZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-10-ethyl-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-10-ethyl-5-methyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

登记号

• PubChem SID: 164277203
• PubChem CID: 42648770

理论计算性质

• Acid pKa: 14.900071
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.195771
• LogD (pH = 7.4): 4.270308
• Log P: 4.2713466
• 摩尔折射率: 109.1905 cm^3
• 极化性: 41.081963 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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