3,4,5-trimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

• ChemBase编号: 219238
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(OC)c(c(c1)OC)OC)c[nH]2
• InChI: InChI=1S/C21H24N2O5/c1-25-15-5-6-17-16(11-15)13(12-23-17)7-8-22-21(24)14-9-18(26-2)20(28-4)19(10-14)27-3/h5-6,9-12,23H,7-8H2,1-4H3,(H,22,24)
• InChIKey: XMFIUHMTXVPJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

登记号

• PubChem SID: 164275148
• PubChem CID: 16409152

理论计算性质

• Acid pKa: 14.361104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5287733
• LogD (pH = 7.4): 2.5287733
• Log P: 2.5287735
• 摩尔折射率: 106.34 cm^3
• 极化性: 41.70829 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8
• 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