3,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 411716
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCc1ncsc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H17N3OS/c1-10-3-4-14-13(7-10)11(2)15(19-14)16(20)17-6-5-12-8-21-9-18-12/h3-4,7-9,19H,5-6H2,1-2H3,(H,17,20)
• InChIKey: QDVINGQVFNBEAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7946296
• LogD (pH = 7.4): 2.7949147
• Log P: 2.7949185
• 摩尔折射率: 85.0777 cm^3
• 极化性: 32.94419 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4