4-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 733590
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S1(=O)(=O)CCN(c2cc(c3nc(no3)C3COCC3)ccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H19N3O4S/c20-24(21)8-5-19(6-9-24)14-3-1-2-12(10-14)16-17-15(18-23-16)13-4-7-22-11-13/h1-3,10,13H,4-9,11H2
• InChIKey: JFRILBBIXRHUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3015683
• LogD (pH = 7.4): 1.3015893
• Log P: 1.3015896
• 摩尔折射率: 100.4262 cm^3
• 极化性: 34.976307 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.55
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3