3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 207449
• 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)CCCC3)cc1c(c2C)OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO5/c1-13-21-14(8-18-16-4-2-3-5-17(16)23(25)29-22(13)18)10-24(11-26-21)15-6-7-19-20(9-15)28-12-27-19/h6-9H,2-5,10-12H2,1H3
• InChIKey: XZQBARVEUQDEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164263359
• PubChem CID: 1779772

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.653793
• LogD (pH = 7.4): 4.653793
• Log P: 4.653793
• 摩尔折射率: 106.7405 cm^3
• 极化性: 40.93596 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