N-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 850829
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CC(C1)CNC(=O)Cc1nc(sc1)c1ccccc1)C(C)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13(2)22-11-14(8-18(22)24)10-20-17(23)9-16-12-25-19(21-16)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,20,23)
• InChIKey: STOXDCCZWRSHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(1-isopropyl-5-oxo-3-pyrrolidinyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.515213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0028694
• LogD (pH = 7.4): 2.0030167
• Log P: 2.0030186
• 摩尔折射率: 108.3847 cm^3
• 极化性: 38.48189 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5