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

• ChemBase编号: 788509
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2nc(no2)C2COCC2)cc1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccc(cc1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H21N3O4S/c21-25(22)9-6-20(7-10-25)11-13-1-3-14(4-2-13)17-18-16(19-24-17)15-5-8-23-12-15/h1-4,15H,5-12H2
• InChIKey: ROUQREYPWIXOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzyl}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): 1.0289878
• LogD (pH = 7.4): 1.0311388
• Log P: 1.0311662
• 摩尔折射率: 104.5403 cm^3
• 极化性: 37.178715 Å^3
• 极化表面积: 85.53 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: 7
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.86
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4