3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 313686
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCSCC1
• InChI: InChI=1S/C18H23N3O3S/c1-23-15-5-2-14(3-6-15)4-7-16-19-20-17(24-16)8-9-18(22)21-10-12-25-13-11-21/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: PUJSEDVTJMXSBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1484832
• LogD (pH = 7.4): 1.1484833
• Log P: 1.1484833
• 摩尔折射率: 99.5201 cm^3
• 极化性: 37.534313 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6