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

• ChemBase编号: 713612
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C17H19N3OS/c1-10-16(22-12(3)18-10)17(21)20(4)11(2)15-9-13-7-5-6-8-14(13)19-15/h5-9,11,19H,1-4H3
• InChIKey: UYXRTOUEYBTKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578161
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.476628
• LogD (pH = 7.4): 2.4767156
• Log P: 2.4767165
• 摩尔折射率: 88.9499 cm^3
• 极化性: 34.785675 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3