N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 223313
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H20N2O2/c1-21-12-10-15-5-6-16(13-18(15)21)19(22)20-11-9-14-3-7-17(23-2)8-4-14/h3-8,10,12-13H,9,11H2,1-2H3,(H,20,22)
• InChIKey: INDGRGUPEPYBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-methylindole-6-carboxamide

登记号

• PubChem SID: 164279223
• PubChem CID: 49652127

理论计算性质

• Acid pKa: 14.983964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2254632
• LogD (pH = 7.4): 3.2254634
• Log P: 3.2254634
• 摩尔折射率: 91.8471 cm^3
• 极化性: 35.947006 Å^3
• 极化表面积: 43.26 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