3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase编号: 194000
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: N12C(=O)c3c(C1CC(c1c2c(OC)ccc1)(C)C)cccc3C(=O)O
• Canonical SMILES: COc1cccc2c1N1C(=O)c3c(C1CC2(C)C)cccc3C(=O)O
• InChI: InChI=1S/C20H19NO4/c1-20(2)10-14-11-6-4-7-12(19(23)24)16(11)18(22)21(14)17-13(20)8-5-9-15(17)25-3/h4-9,14H,10H2,1-3H3,(H,23,24)
• InChIKey: XZPACUICPVWESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC传统名: 3-methoxy-8,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

登记号

• PubChem SID: 164249910
• PubChem CID: 3152673

理论计算性质

• Acid pKa: 2.8551555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7190414
• LogD (pH = 7.4): -0.17783695
• Log P: 3.3116262
• 摩尔折射率: 93.5859 cm^3
• 极化性: 35.529873 Å^3
• 极化表面积: 66.84 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