3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 484609
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1nc(oc1CCC(=O)N1CCSCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c23-19(22-12-14-25-15-13-22)11-10-18-21-20-17(24-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
• InChIKey: RIFCAUKAWSRFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}thiomorpholine

理论计算性质

JChem

• Log P: 2.1952918
• 摩尔折射率: 102.2589 cm^3
• 极化性: 38.67841 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1952918
• LogD (pH = 7.4): 2.1952918

Provided by Chembridge

• Log P: 1.36
• LOG S: -4.55
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0