4-(2,3,4-trimethoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase编号: 221437
• 分子式: C22H18O7
• 平均质量: 394.37412
• 单一同位素质量: 394.10525292
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H18O7/c1-26-15-9-8-13(20(27-2)21(15)28-3)14-10-16(23)29-22-17(14)18(24)11-6-4-5-7-12(11)19(22)25/h4-9,14H,10H2,1-3H3
• InChIKey: CKQRSOQZJNBHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4-trimethoxyphenyl)-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC传统名: 4-(2,3,4-trimethoxyphenyl)-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

登记号

• PubChem SID: 164277347
• PubChem CID: 42648810

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0220876
• LogD (pH = 7.4): 2.0220876
• Log P: 2.0220876
• 摩尔折射率: 103.9161 cm^3
• 极化性: 39.58759 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 4
• 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