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

• ChemBase编号: 220801
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(N(C)C)cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2OC(CC1=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H21NO4/c1-12-9-18-21(13(2)10-19(25)26-18)22-20(12)16(24)11-17(27-22)14-5-7-15(8-6-14)23(3)4/h5-10,17H,11H2,1-4H3
• InChIKey: SDYINQAIKQUXSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276711
• PubChem CID: 42648671

理论计算性质

• Acid pKa: 14.901153
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7512023
• LogD (pH = 7.4): 3.8257394
• Log P: 3.8267777
• 摩尔折射率: 104.5895 cm^3
• 极化性: 39.241264 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