2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 704189
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(sc(nc1C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-11-16(22-12(2)20-11)9-17(21)18-8-7-13-10-19-15-6-4-3-5-14(13)15/h3-6,10,19H,7-9H2,1-2H3,(H,18,21)
• InChIKey: IMGSXFPYRGMYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1834106
• LogD (pH = 7.4): 2.1852672
• Log P: 2.185291
• 摩尔折射率: 88.5633 cm^3
• 极化性: 34.986786 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -4.87
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5