1-(4-hydroxyphenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 421417
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n2c(=NCC2)sc1)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H18N4O3S/c22-14-3-1-12(2-4-14)21-9-11(7-15(21)23)16(24)19-8-13-10-25-17-18-5-6-20(13)17/h1-4,10-11,22H,5-9H2,(H,19,24)
• InChIKey: JBTMZLATWNNFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6945564
• LogD (pH = 7.4): -0.16052413
• Log P: -0.1424501
• 摩尔折射率: 96.0304 cm^3
• 极化性: 36.16507 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.8
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4