methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate

• ChemBase编号: 204267
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H21NO5/c1-27-22(25)14-6-8-15(9-7-14)24-12-19-20(28-13-24)11-10-17-16-4-2-3-5-18(16)23(26)29-21(17)19/h6-11H,2-5,12-13H2,1H3
• InChIKey: GOZTVKUYMCHHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate
• IUPAC传统名: methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate

登记号

• PubChem SID: 164260177
• PubChem CID: 1768285

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5206146
• LogD (pH = 7.4): 4.5206146
• Log P: 4.5206146
• 摩尔折射率: 107.9577 cm^3
• 极化性: 41.12163 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 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