1-[(3-methoxyphenyl)methyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase编号: 399715
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O3S/c1-22-14-5-3-4-12(8-14)9-20-10-13(6-7-16(20)21)17-18-15(11-24-2)19-23-17/h3-5,8,13H,6-7,9-11H2,1-2H3
• InChIKey: WTARPJRMJDBRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-{3-[(methylthio)methyl]-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): 2.2843
• LogD (pH = 7.4): 2.2843
• Log P: 2.2843
• 摩尔折射率: 94.493 cm^3
• 极化性: 35.84746 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: 1.65
• LOG S: -3.14
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6