N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 470019
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C1(=O)N(CCC1C(=O)NCc1nc2n(c1)CCS2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C17H18N4O2S/c22-15(18-10-12-11-20-8-9-24-17(20)19-12)14-6-7-21(16(14)23)13-4-2-1-3-5-13/h1-5,11,14H,6-10H2,(H,18,22)
• InChIKey: WPIYNDHCUFSCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.957127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2037859
• LogD (pH = 7.4): 1.245287
• Log P: 1.2458453
• 摩尔折射率: 92.3511 cm^3
• 极化性: 35.419548 Å^3
• 极化表面积: 67.23 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: -0.09
• LOG S: -2.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4