N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 457085
• 分子式: C12H19N3O4S2
• 平均质量: 333.42696
• 单一同位素质量: 333.0816981
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C12H19N3O4S2/c1-8-11(20-9(2)14-8)12(16)13-6-10-7-15(4-5-19-10)21(3,17)18/h10H,4-7H2,1-3H3,(H,13,16)
• InChIKey: IBDXILCKWXVQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.915799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3250203
• LogD (pH = 7.4): -1.3249277
• Log P: -1.3249264
• 摩尔折射率: 78.6938 cm^3
• 极化性: 31.004366 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: -0.53
• LOG S: -2.49
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3