N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 662344
• 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)c1ccccc1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-14-17(25-13-20-14)8-9-21(2)19(24)12-22-11-16(10-18(22)23)15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3
• InChIKey: CKIKJANCWLOMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.50867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1966453
• LogD (pH = 7.4): 1.1969689
• Log P: 1.1969731
• 摩尔折射率: 98.4834 cm^3
• 极化性: 37.727943 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6