methyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

• ChemBase编号: 204785
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H19NO5/c1-26-21(24)13-5-7-14(8-6-13)23-11-18-19(27-12-23)10-9-16-15-3-2-4-17(15)22(25)28-20(16)18/h5-10H,2-4,11-12H2,1H3
• InChIKey: IJMWCEPHWCPULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate
• IUPAC传统名: methyl 4-{16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-4-yl}benzoate

登记号

• PubChem SID: 164260695
• PubChem CID: 1770367

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.076046
• LogD (pH = 7.4): 4.076046
• Log P: 4.076046
• 摩尔折射率: 103.3567 cm^3
• 极化性: 39.284046 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