4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase编号: 833684
• 分子式: C16H29N3O3S2
• 平均质量: 375.54976
• 单一同位素质量: 375.1650338
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CCSCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCSCC1
• InChI: InChI=1S/C16H29N3O3S2/c1-16(2,3)13-24(20,21)15-17-11-14(19(15)5-8-22-4)12-18-6-9-23-10-7-18/h11H,5-10,12-13H2,1-4H3
• InChIKey: WLIFQYCNCBCACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.496137
• LogD (pH = 7.4): 1.5523194
• Log P: 1.5530849
• 摩尔折射率: 100.2695 cm^3
• 极化性: 39.730087 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.63
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7