ethyl 2-{1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl}acetate

• ChemBase编号: 790136
• 分子式: C13H20N2O5S
• 平均质量: 316.3733
• 单一同位素质量: 316.10929275
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C13H20N2O5S/c1-3-19-13(16)8-11-6-4-5-7-15(11)21(17,18)12-9-14-20-10(12)2/h9,11H,3-8H2,1-2H3
• InChIKey: HAUOQDAMPLSSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-[1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(5-methyl-4-isoxazolyl)sulfonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7185666
• LogD (pH = 7.4): 0.7185667
• Log P: 0.7185667
• 摩尔折射率: 76.7149 cm^3
• 极化性: 30.128485 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.52
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5