N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 731630
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: N1(C(=O)COC(C1)CNC(=O)Cc1cscc1)C
• Canonical SMILES: O=C(Cc1cscc1)NCC1OCC(=O)N(C1)C
• InChI: InChI=1S/C12H16N2O3S/c1-14-6-10(17-7-12(14)16)5-13-11(15)4-9-2-3-18-8-9/h2-3,8,10H,4-7H2,1H3,(H,13,15)
• InChIKey: ZIHOLNVCIGPQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-[(4-methyl-5-oxomorpholin-2-yl)methyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.308383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23217106
• LogD (pH = 7.4): -0.23217104
• Log P: -0.23217104
• 摩尔折射率: 67.6352 cm^3
• 极化性: 26.17623 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4