13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

• ChemBase编号: 199519
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c12c3c(C(C(=C(O3)N)C#N)c3ccc(cc3)OCC)ccc(=O)c1c(oc2C)C
• Canonical SMILES: CCOc1ccc(cc1)C1C(=C(N)Oc2c1ccc(=O)c1c2c(C)oc1C)C#N
• InChI: InChI=1S/C23H20N2O4/c1-4-27-15-7-5-14(6-8-15)21-16-9-10-18(26)19-12(2)28-13(3)20(19)22(16)29-23(25)17(21)11-24/h5-10,21H,4,25H2,1-3H3
• InChIKey: VQURLYKBRVGKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
• IUPAC传统名: 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

登记号

• PubChem SID: 164255429
• PubChem CID: 3587226

理论计算性质

• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.0939665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4897864
• LogD (pH = 7.4): 2.4898489
• Log P: 2.4898498
• 摩尔折射率: 121.6083 cm^3
• 极化性: 40.868977 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds