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

• ChemBase编号: 822572
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)CC(N(C(=O)CCCc2nc(no2)c2ccncc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H22N4O4S/c1-2-21(14-8-11-26(23,24)12-14)16(22)5-3-4-15-19-17(20-25-15)13-6-9-18-10-7-13/h6-7,9-10,14H,2-5,8,11-12H2,1H3
• InChIKey: DCZHRZYOTPFQQJ-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-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21319555
• LogD (pH = 7.4): 0.21374515
• Log P: 0.21375217
• 摩尔折射率: 106.7785 cm^3
• 极化性: 37.958813 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.27
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7