3-[2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 853269
• 分子式: C18H16ClN5O3
• 平均质量: 385.80434
• 单一同位素质量: 385.09416708
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)OCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)NCCN1CCOC1=O
• InChI: InChI=1S/C18H16ClN5O3/c19-14-3-1-2-12(10-14)16-22-17(27-23-16)13-4-5-15(21-11-13)20-6-7-24-8-9-26-18(24)25/h1-5,10-11H,6-9H2,(H,20,21)
• InChIKey: KEBRYYZBPFPBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.360056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3404555
• LogD (pH = 7.4): 3.4596858
• Log P: 3.461451
• 摩尔折射率: 122.2869 cm^3
• 极化性: 38.52853 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.12
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6