methyl 2-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 526206
• 分子式: C12H18N2O5S
• 平均质量: 302.34672
• 单一同位素质量: 302.09364269
• SMILES: S1(=O)(=O)CC(N(Cc2nc(co2)C(=O)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C12H18N2O5S/c1-3-14(9-4-5-20(16,17)8-9)6-11-13-10(7-19-11)12(15)18-2/h7,9H,3-6,8H2,1-2H3
• InChIKey: DXHFNTPBYLUALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67106307
• LogD (pH = 7.4): -0.54593384
• Log P: -0.7440807
• 摩尔折射率: 71.59 cm^3
• 极化性: 28.746597 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.6
• LOG S: 0.12
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6