8-ethoxy-8-hydroxy-5,6-dimethyl-9-oxa-3,5-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),6,10,12,14,16-hexaen-4-one

• ChemBase编号: 208996
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C12=C(N(C(=O)NC2c2c(OC1(O)OCC)ccc1c2cccc1)C)C
• Canonical SMILES: CCOC1(O)Oc2ccc3c(c2C2C1=C(C)N(C)C(=O)N2)cccc3
• InChI: InChI=1S/C19H20N2O4/c1-4-24-19(23)16-11(2)21(3)18(22)20-17(16)15-13-8-6-5-7-12(13)9-10-14(15)25-19/h5-10,17,23H,4H2,1-3H3,(H,20,22)
• InChIKey: BYSBMFGSGXRFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethoxy-8-hydroxy-5,6-dimethyl-9-oxa-3,5-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),6,10,12,14,16-hexaen-4-one
• IUPAC传统名: 8-ethoxy-8-hydroxy-5,6-dimethyl-9-oxa-3,5-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),6,10,12,14,16-hexaen-4-one

登记号

• PubChem SID: 164264906
• PubChem CID: 4835023

理论计算性质

• Acid pKa: 10.497841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8598115
• LogD (pH = 7.4): 1.8594698
• Log P: 1.859816
• 摩尔折射率: 94.402 cm^3
• 极化性: 37.02649 Å^3
• 极化表面积: 71.03 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