7-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 865521
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1c(noc1CCN1C(=O)CCC2(C1)COCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C18H20ClN3O3/c19-14-3-1-13(2-4-14)17-20-15(25-21-17)6-9-22-11-18(7-5-16(22)23)8-10-24-12-18/h1-4H,5-12H2
• InChIKey: WBNDONCVESLLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5760524
• LogD (pH = 7.4): 2.5760527
• Log P: 2.5760527
• 摩尔折射率: 104.8906 cm^3
• 极化性: 36.488796 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4