8-methoxy-12-methyl-10-(2-methyl-1H-indole-3-carbonyl)-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase编号: 224254
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: C1(=CN(CCc2c1c(c1c(c2)OCO1)OC)C)C(=O)c1c([nH]c2c1cccc2)C
• Canonical SMILES: COc1c2c(CCN(C=C2C(=O)c2c(C)[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C23H22N2O4/c1-13-19(15-6-4-5-7-17(15)24-13)21(26)16-11-25(2)9-8-14-10-18-22(29-12-28-18)23(27-3)20(14)16/h4-7,10-11,24H,8-9,12H2,1-3H3
• InChIKey: CTLSVVVVEDHCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-12-methyl-10-(2-methyl-1H-indole-3-carbonyl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC传统名: 8-methoxy-12-methyl-10-(2-methyl-1H-indole-3-carbonyl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

登记号

• PubChem SID: 164280164
• PubChem CID: 51052239

理论计算性质

• Acid pKa: 13.52768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0837762
• LogD (pH = 7.4): 3.3425477
• Log P: 3.347083
• 摩尔折射率: 111.041 cm^3
• 极化性: 43.13219 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 3
• 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