N-[2-(2-methoxyphenoxy)ethyl]-1-methyl-1H-indole-5-carboxamide

• ChemBase编号: 225768
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1(c2c(cc1)cc(C(=O)NCCOc1c(OC)cccc1)cc2)C
• Canonical SMILES: COc1ccccc1OCCNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C19H20N2O3/c1-21-11-9-14-13-15(7-8-16(14)21)19(22)20-10-12-24-18-6-4-3-5-17(18)23-2/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)
• InChIKey: HGRUZTVIXQTJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenoxy)ethyl]-1-methyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenoxy)ethyl]-1-methylindole-5-carboxamide

登记号

• PubChem SID: 164281678
• PubChem CID: 71753541

理论计算性质

• Acid pKa: 14.956663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8563783
• LogD (pH = 7.4): 2.8563786
• Log P: 2.8563786
• 摩尔折射率: 93.0317 cm^3
• 极化性: 36.602108 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 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