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

• ChemBase编号: 400903
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCOC)c1c(C)cccc1
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-5-3-4-6-14(12)16-18-17(23-19-16)13-7-8-15(21)20(11-13)9-10-22-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: JSMXQGFOEQYSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(2-methoxyethyl)-5-[3-(2-methylphenyl)-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): 2.426899
• LogD (pH = 7.4): 2.426899
• Log P: 2.426899
• 摩尔折射率: 97.8084 cm^3
• 极化性: 33.393074 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5