N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 492084
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: C1(=O)N(CCC1C(=O)NCc1nc(sc1)N1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3S/c24-17(16-6-7-23(18(16)25)15-4-2-1-3-5-15)20-12-14-13-27-19(21-14)22-8-10-26-11-9-22/h1-5,13,16H,6-12H2,(H,20,24)
• InChIKey: FKRHTPULOGCBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.959561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4916115
• LogD (pH = 7.4): 1.4919631
• Log P: 1.4919688
• 摩尔折射率: 102.218 cm^3
• 极化性: 38.943306 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.8
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5