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

• ChemBase编号: 223866
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(sc(c(n1)C)C(=O)NCCc1c[nH]c2c1cccc2)N(C(=O)C)CC(C)C
• Canonical SMILES: CC(CN(c1nc(c(s1)C(=O)NCCc1c[nH]c2c1cccc2)C)C(=O)C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)12-25(15(4)26)21-24-14(3)19(28-21)20(27)22-10-9-16-11-23-18-8-6-5-7-17(16)18/h5-8,11,13,23H,9-10,12H2,1-4H3,(H,22,27)
• InChIKey: GHYAKVMOHTWKDF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279776
• PubChem CID: 49652552

理论计算性质

• Acid pKa: 13.243711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1123905
• LogD (pH = 7.4): 3.11239
• Log P: 3.1123905
• 摩尔折射率: 111.2676 cm^3
• 极化性: 43.44388 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 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