11-amino-6-methoxy-8-oxa-12-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2,4,6,10,12-hexaen-9-one

• ChemBase编号: 189815
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c12c(=O)oc3c(c1c1c(nc2N)CCCC1)cccc3OC
• Canonical SMILES: COc1cccc2c1oc(=O)c1c2c2CCCCc2nc1N
• InChI: InChI=1S/C17H16N2O3/c1-21-12-8-4-6-10-13-9-5-2-3-7-11(9)19-16(18)14(13)17(20)22-15(10)12/h4,6,8H,2-3,5,7H2,1H3,(H2,18,19)
• InChIKey: KMHAJEWOJQHZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-amino-6-methoxy-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-9-one
• IUPAC传统名: 11-amino-6-methoxy-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-9-one

登记号

• PubChem SID: 164245725
• PubChem CID: 829067

理论计算性质

• Acid pKa: 19.37965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7053149
• LogD (pH = 7.4): 3.2758424
• Log P: 3.2916856
• 摩尔折射率: 83.3177 cm^3
• 极化性: 32.353306 Å^3
• 极化表面积: 74.44 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

• 分类: Derivatives & analogs of Natural Compounds