N-benzyl-2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 428965
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CC(C1)(C)C)CC(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CN1CC(CC1=O)(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-17(26-14-21-15)11-22(10-16-7-5-4-6-8-16)19(25)12-23-13-20(2,3)9-18(23)24/h4-8,14H,9-13H2,1-3H3
• InChIKey: SJYRZMPIRNKRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.374763
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8767442
• LogD (pH = 7.4): 1.8769789
• Log P: 1.8769819
• 摩尔折射率: 102.5337 cm^3
• 极化性: 39.563927 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: 2.19
• LOG S: -3.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6