N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225549
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C20H20N2O5/c1-22-14(9-13-15(24-2)6-7-17(25-3)19(13)22)20(23)21-10-12-4-5-16-18(8-12)27-11-26-16/h4-9H,10-11H2,1-3H3,(H,21,23)
• InChIKey: ZZJQDIDNVHONCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4,7-dimethoxy-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281459
• PubChem CID: 71753337

理论计算性质

• Acid pKa: 16.331793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3223653
• LogD (pH = 7.4): 2.3223655
• Log P: 2.3223655
• 摩尔折射率: 99.1997 cm^3
• 极化性: 39.073742 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5
• 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