3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206767
• 分子式: C24H19NO5
• 平均质量: 401.41136
• 单一同位素质量: 401.12632271
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO5/c1-14-22-16(9-19-17-4-2-3-5-18(17)24(26)30-23(14)19)11-25(12-27-22)10-15-6-7-20-21(8-15)29-13-28-20/h2-9H,10-13H2,1H3
• InChIKey: QWXOMRMUGVYMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262677
• PubChem CID: 1777146

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.505883
• LogD (pH = 7.4): 4.5087204
• Log P: 4.508757
• 摩尔折射率: 110.2062 cm^3
• 极化性: 43.918983 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2
• 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