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

• ChemBase编号: 224131
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C1(=CN(CCc2c1c(c1c(c2)OCO1)OC)C)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1c2c(CCN(C=C2C(=O)c2c[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C22H20N2O4/c1-24-8-7-13-9-18-21(28-12-27-18)22(26-2)19(13)16(11-24)20(25)15-10-23-17-6-4-3-5-14(15)17/h3-6,9-11,23H,7-8,12H2,1-2H3
• InChIKey: HFMIDUKHGJFYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(1H-indole-3-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC传统名: 10-(1H-indole-3-carbonyl)-8-methoxy-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: 164280041
• PubChem CID: 51052117

理论计算性质

• Acid pKa: 13.2702675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8794222
• LogD (pH = 7.4): 3.142876
• Log P: 3.1475217
• 摩尔折射率: 105.8913 cm^3
• 极化性: 41.36897 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