N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 538329
• 分子式: C12H19N3O4S2
• 平均质量: 333.42696
• 单一同位素质量: 333.0816981
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S2/c1-9-14-10(8-20-9)5-12(16)13-6-11-7-15(3-4-19-11)21(2,17)18/h8,11H,3-7H2,1-2H3,(H,13,16)
• InChIKey: PCQOYBRDPZXKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.736891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2240782
• LogD (pH = 7.4): -1.2227374
• Log P: -1.2227203
• 摩尔折射率: 77.9976 cm^3
• 极化性: 31.263996 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.81
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4