8-methoxy-10-(6-methoxy-1H-indole-3-carbonyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase编号: 224101
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: C1(=CN(CCc2c1c(c1c(c2)OCO1)OC)C)C(=O)c1c[nH]c2c1ccc(c2)OC
• Canonical SMILES: COc1c2c(CCN(C=C2C(=O)c2c[nH]c3c2ccc(c3)OC)C)cc2c1OCO2
• InChI: InChI=1S/C23H22N2O5/c1-25-7-6-13-8-19-22(30-12-29-19)23(28-3)20(13)17(11-25)21(26)16-10-24-18-9-14(27-2)4-5-15(16)18/h4-5,8-11,24H,6-7,12H2,1-3H3
• InChIKey: DBTKOMLFOWWDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-10-(6-methoxy-1H-indole-3-carbonyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC传统名: 8-methoxy-10-(6-methoxy-1H-indole-3-carbonyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

登记号

• PubChem SID: 164280011
• PubChem CID: 51052090

理论计算性质

• Acid pKa: 13.193559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.723535
• LogD (pH = 7.4): 2.9852457
• Log P: 2.9898505
• 摩尔折射率: 112.3545 cm^3
• 极化性: 43.88504 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 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