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

• ChemBase编号: 645563
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1OCCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCO1
• InChI: InChI=1S/C16H29N3O4S/c1-16(2,3)13-24(20,21)15-17-11-14(19(15)8-10-22-4)12-18-7-5-6-9-23-18/h11H,5-10,12-13H2,1-4H3
• InChIKey: ZDDLWJRYAUWANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2107881
• LogD (pH = 7.4): 1.2107885
• Log P: 1.2107885
• 摩尔折射率: 93.4026 cm^3
• 极化性: 37.38227 Å^3
• 极化表面积: 73.66 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: 2.29
• LOG S: -0.06
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7