2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 708093
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-12-9-14-5-3-4-6-16(14)20(12)8-7-18-17(21)10-15-11-22-13(2)19-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,21)
• InChIKey: YPUIQSSEASSFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.476779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5177977
• LogD (pH = 7.4): 2.5191386
• Log P: 2.5191557
• 摩尔折射率: 88.5835 cm^3
• 极化性: 34.99112 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.36
• LOG S: -3.5
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5