N-(1,1-dioxo-1λ6-thiolan-3-yl)-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 849346
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(nc(o1)CC)C
• Canonical SMILES: CCN(C(=O)c1oc(nc1C)CC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H20N2O4S/c1-4-11-14-9(3)12(19-11)13(16)15(5-2)10-6-7-20(17,18)8-10/h10H,4-8H2,1-3H3
• InChIKey: KXOWZYOIMQGJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7750076
• LogD (pH = 7.4): -0.77500695
• Log P: -0.77500695
• 摩尔折射率: 74.4754 cm^3
• 极化性: 29.135193 Å^3
• 极化表面积: 80.48 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: 0
• Log P: -1.57
• LOG S: -1.36
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4