N-[2-(4-hydroxyphenyl)ethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide

• ChemBase编号: 221513
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H20N2O3/c1-24-17-6-7-18-15(12-17)9-11-21(18)13-19(23)20-10-8-14-2-4-16(22)5-3-14/h2-7,9,11-12,22H,8,10,13H2,1H3,(H,20,23)
• InChIKey: DUYDHFMXIHWWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-(5-methoxyindol-1-yl)acetamide

登记号

• PubChem SID: 164277423
• PubChem CID: 29147533

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7422557
• LogD (pH = 7.4): 2.738918
• Log P: 2.7422984
• 摩尔折射率: 92.6564 cm^3
• 极化性: 36.825424 Å^3
• 极化表面积: 63.49 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