N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 478627
• 分子式: C11H17N3O4S2
• 平均质量: 319.40038
• 单一同位素质量: 319.06604804
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O4S2/c1-8-13-10(7-19-8)11(15)12-5-9-6-14(3-4-18-9)20(2,16)17/h7,9H,3-6H2,1-2H3,(H,12,15)
• InChIKey: UBKFRLBOUOJIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2028887
• LogD (pH = 7.4): -1.2028857
• Log P: -1.2028857
• 摩尔折射率: 73.9462 cm^3
• 极化性: 29.261154 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.99
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3