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

• ChemBase编号: 478362
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H16N4OS/c1-11-15(7-18)14-5-3-4-6-16(14)21(11)9-17(22)19-8-13-10-23-12(2)20-13/h3-6,10H,8-9H2,1-2H3,(H,19,22)
• InChIKey: DXPGEKALMJIPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.519648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8328663
• LogD (pH = 7.4): 1.8338453
• Log P: 1.8338606
• 摩尔折射率: 89.4555 cm^3
• 极化性: 34.984623 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.4
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4