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

• ChemBase编号: 226340
• 分子式: C21H19N3OS
• 平均质量: 361.46006
• 单一同位素质量: 361.12488324
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H19N3OS/c1-14-24-19(15-7-3-2-4-8-15)20(26-14)21(25)22-12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,23H,11-12H2,1H3,(H,22,25)
• InChIKey: DWLIZLTULPIDMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282250
• PubChem CID: 9441805

理论计算性质

• Acid pKa: 14.253099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.106817
• LogD (pH = 7.4): 4.106831
• Log P: 4.106831
• 摩尔折射率: 104.6846 cm^3
• 极化性: 42.187904 Å^3
• 极化表面积: 57.78 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