6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 205561
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21NO5/c1-13-21-14(9-18-16-3-2-4-17(16)23(25)29-22(13)18)11-24(12-28-21)15-5-6-19-20(10-15)27-8-7-26-19/h5-6,9-10H,2-4,7-8,11-12H2,1H3
• InChIKey: CPZKUIWFVJVJGA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261471
• PubChem CID: 1773678

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.099123
• LogD (pH = 7.4): 4.099123
• Log P: 4.099123
• 摩尔折射率: 107.33 cm^3
• 极化性: 40.938507 Å^3
• 极化表面积: 57.23 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