N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 848077
• 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)NCc1n2c(=NCC2)sc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H18N4O2S/c22-15(19-10-13-11-24-17-18-7-9-21(13)17)14-6-8-20(16(14)23)12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,19,22)
• InChIKey: WBULLDFQYMRCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.072988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034970846
• LogD (pH = 7.4): 0.50320256
• Log P: 0.5171421
• 摩尔折射率: 94.2553 cm^3
• 极化性: 35.53284 Å^3
• 极化表面积: 65.01 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: 0.15
• LOG S: -3.13
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4