methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 657120
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1c(noc1CN1CCSCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCSCC1
• InChI: InChI=1S/C15H17N3O3S/c1-20-15(19)12-4-2-11(3-5-12)14-16-13(21-17-14)10-18-6-8-22-9-7-18/h2-5H,6-10H2,1H3
• InChIKey: DFANUFMJHQPAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-(4-thiomorpholinylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5373232
• LogD (pH = 7.4): 2.5581925
• Log P: 2.6143653
• 摩尔折射率: 97.3403 cm^3
• 极化性: 33.21741 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4