4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]thiomorpholine

• ChemBase编号: 387695
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2CCSCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1onc(n1)c1ccccc1)N1CCSCC1
• InChI: InChI=1S/C19H17N3O2S/c23-19(22-10-12-25-13-11-22)16-9-5-4-8-15(16)18-20-17(21-24-18)14-6-2-1-3-7-14/h1-9H,10-13H2
• InChIKey: ADOCXBUTFVCGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]thiomorpholine
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]thiomorpholine
• 别名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7607183
• LogD (pH = 7.4): 3.7607186
• Log P: 3.7607186
• 摩尔折射率: 121.4187 cm^3
• 极化性: 38.531254 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3