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

• ChemBase编号: 713639
• 分子式: C14H23N3O4S2
• 平均质量: 361.48012
• 单一同位素质量: 361.11299823
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O4S2/c1-9(2)14-16-10(3)12(22-14)13(18)15-7-11-8-17(5-6-21-11)23(4,19)20/h9,11H,5-8H2,1-4H3,(H,15,18)
• InChIKey: KWBXQHNRHZGUDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08146206
• LogD (pH = 7.4): -0.08140518
• Log P: -0.081404306
• 摩尔折射率: 87.8952 cm^3
• 极化性: 34.64449 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: 0.34
• LOG S: -3.44
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4