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

• ChemBase编号: 226207
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c(sc(n1)C)C(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C18H21N3OS/c1-11(2)17-16(21-12(3)23-17)18(22)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,22)
• InChIKey: CHCSUHJWMFDLFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282117
• PubChem CID: 71692173

理论计算性质

• Acid pKa: 15.033788
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7046041
• LogD (pH = 7.4): 3.7046146
• Log P: 3.7046149
• 摩尔折射率: 93.8162 cm^3
• 极化性: 36.629528 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