N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 768459
• 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(C(=O)CCc2cc(no2)O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C12H18N2O5S/c1-2-14(9-5-6-20(17,18)8-9)12(16)4-3-10-7-11(15)13-19-10/h7,9H,2-6,8H2,1H3,(H,13,15)
• InChIKey: HZTVVZBKLMDOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(3-hydroxy-5-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8728784
• LogD (pH = 7.4): -2.0834002
• Log P: -0.74760485
• 摩尔折射率: 72.6497 cm^3
• 极化性: 28.321434 Å^3
• 极化表面积: 100.71 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: 1
• Log P: -1.12
• LOG S: -1.76
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 5