N-(2-hydroxyethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 658236
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c22-8-7-20(12-16-19-6-9-25-16)18(24)13-21-11-15(10-17(21)23)14-4-2-1-3-5-14/h1-6,9,15,22H,7-8,10-13H2
• InChIKey: NVBXJJCJJOYUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027373135
• LogD (pH = 7.4): 0.027564289
• Log P: 0.02756673
• 摩尔折射率: 94.8617 cm^3
• 极化性: 36.621567 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7