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

• ChemBase编号: 771229
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: N1(CC(=O)N(CCc2c(ncs2)C)C)C(=O)CCC1C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1C(C)CCC1=O
• InChI: InChI=1S/C14H21N3O2S/c1-10-4-5-13(18)17(10)8-14(19)16(3)7-6-12-11(2)15-9-20-12/h9-10H,4-8H2,1-3H3
• InChIKey: QBJXTSHBXQJYPU-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-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.49832
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11444345
• LogD (pH = 7.4): 0.11476718
• Log P: 0.11477131
• 摩尔折射率: 78.3356 cm^3
• 极化性: 30.01572 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.79
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5