2-(2,3-dihydro-1H-inden-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 519362
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c12nc(cn1CCS2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3OS/c21-16(9-13-6-5-12-3-1-2-4-15(12)13)18-10-14-11-20-7-8-22-17(20)19-14/h1-4,11,13H,5-10H2,(H,18,21)
• InChIKey: SBQBYNNPPGCWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.293723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5593584
• LogD (pH = 7.4): 2.6008613
• Log P: 2.6014187
• 摩尔折射率: 88.8814 cm^3
• 极化性: 34.12206 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4