N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 416029
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2nc(no2)c2cnccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N4O4S/c1-2-20(13-7-9-25(22,23)11-13)15(21)6-5-14-18-16(19-24-14)12-4-3-8-17-10-12/h3-4,8,10,13H,2,5-7,9,11H2,1H3
• InChIKey: PUZXHCGPZKFROI-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-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21227342
• LogD (pH = 7.4): -0.20656046
• Log P: -0.20648703
• 摩尔折射率: 102.1775 cm^3
• 极化性: 36.129982 Å^3
• 极化表面积: 106.26 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: -0.03
• LOG S: -3.14
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6