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

• ChemBase编号: 227569
• 分子式: C17H18BrN3OS
• 平均质量: 392.31332
• 单一同位素质量: 391.03539521
• SMILES: c1(c(sc(n1)Br)C(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Brc1sc(c(n1)C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C17H18BrN3OS/c1-10(2)15-14(21-17(18)23-15)16(22)19-8-7-11-9-20-13-6-4-3-5-12(11)13/h3-6,9-10,20H,7-8H2,1-2H3,(H,19,22)
• InChIKey: SNPCOSNUOZWXGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283479
• PubChem CID: 71754697

理论计算性质

• Acid pKa: 14.438964
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6456175
• LogD (pH = 7.4): 4.6456175
• Log P: 4.6456175
• 摩尔折射率: 97.0003 cm^3
• 极化性: 37.69731 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