1-[(4-chlorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 650434
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ccc(Cl)cc2)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-23-9-8-15-19-17(24-20-15)13-4-7-16(22)21(11-13)10-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3
• InChIKey: FETOBPBTWVYMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.454058
• LogD (pH = 7.4): 2.454058
• Log P: 2.454058
• 摩尔折射率: 91.5072 cm^3
• 极化性: 34.63105 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6