propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

• ChemBase编号: 205273
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H25NO5/c1-3-11-29-24(27)16-7-9-18(10-8-16)26-13-17-12-21-19-5-4-6-20(19)25(28)31-23(21)15(2)22(17)30-14-26/h7-10,12H,3-6,11,13-14H2,1-2H3
• InChIKey: HGMGELMUUIESKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate
• IUPAC传统名: propyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

登记号

• PubChem SID: 164261183
• PubChem CID: 1772531

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4687977
• LogD (pH = 7.4): 5.4687977
• Log P: 5.4687977
• 摩尔折射率: 117.6705 cm^3
• 极化性: 44.72448 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds