15-methoxy-10,10,12-trimethyl-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

• ChemBase编号: 216022
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: n12c(=O)c3c(c4c1c(C(=CC2(C)C)C)cc(c4)OC)OC(=O)CC3=O
• Canonical SMILES: COc1cc2C(=CC(n3c2c(c1)c1OC(=O)CC(=O)c1c3=O)(C)C)C
• InChI: InChI=1S/C19H17NO5/c1-9-8-19(2,3)20-16-11(9)5-10(24-4)6-12(16)17-15(18(20)23)13(21)7-14(22)25-17/h5-6,8H,7H2,1-4H3
• InChIKey: GSFDNVPZYLPNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methoxy-10,10,12-trimethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione
• IUPAC传统名: 15-methoxy-10,10,12-trimethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

登记号

• PubChem SID: 164271932
• PubChem CID: 7097606

理论计算性质

• Acid pKa: 2.292491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0497429
• LogD (pH = 7.4): -1.3281546
• Log P: 1.8509486
• 摩尔折射率: 91.4401 cm^3
• 极化性: 34.477238 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds