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

• ChemBase编号: 602245
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)CCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCCC1=O
• InChI: InChI=1S/C13H19N3O2S/c1-10-11(19-9-14-10)5-7-15(2)13(18)8-16-6-3-4-12(16)17/h9H,3-8H2,1-2H3
• InChIKey: BFBDJFCNNWYSKN-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-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30213156
• LogD (pH = 7.4): -0.30180785
• Log P: -0.3018037
• 摩尔折射率: 73.9168 cm^3
• 极化性: 28.185472 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: -0.35
• LOG S: -2.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5