N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 226418
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1sc(nc1C)C)c[nH]2
• InChI: InChI=1S/C17H19N3O2S/c1-10-16(23-11(2)20-10)17(21)18-7-6-12-9-19-15-5-4-13(22-3)8-14(12)15/h4-5,8-9,19H,6-7H2,1-3H3,(H,18,21)
• InChIKey: ZRLXVOKFGXWRMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282328
• PubChem CID: 71692359

理论计算性质

• Acid pKa: 13.946688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0473602
• LogD (pH = 7.4): 2.047453
• Log P: 2.0474544
• 摩尔折射率: 90.9751 cm^3
• 极化性: 35.46268 Å^3
• 极化表面积: 67.01 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