N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide

• ChemBase编号: 201128
• 分子式: C23H20N2O6
• 平均质量: 420.4147
• 单一同位素质量: 420.13213637
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c(C(=O)NCCc1cc(c(cc1)OC)OC)cc2)O
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc3c4c2cccc4c(=O)n(c3=O)O)ccc1OC
• InChI: InChI=1S/C23H20N2O6/c1-30-18-9-6-13(12-19(18)31-2)10-11-24-21(26)15-7-8-17-20-14(15)4-3-5-16(20)22(27)25(29)23(17)28/h3-9,12,29H,10-11H2,1-2H3,(H,24,26)
• InChIKey: VNTRMZYGWNJJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide

登记号

• PubChem SID: 164257038
• PubChem CID: 42506525

理论计算性质

• Acid pKa: 7.4667964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.447183
• LogD (pH = 7.4): 2.184474
• Log P: 2.4518263
• 摩尔折射率: 113.7987 cm^3
• 极化性: 43.422283 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 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