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

• ChemBase编号: 455519
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: n1c(onc1CSC)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: CSCc1noc(n1)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C11H13N3O3S/c1-16-8-4-3-5-14(11(8)15)6-10-12-9(7-18-2)13-17-10/h3-5H,6-7H2,1-2H3
• InChIKey: PUJFJNJLBONRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-one
• 别名: 3-methoxy-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0699123
• LogD (pH = 7.4): 1.0699123
• Log P: 1.0699123
• 摩尔折射率: 71.3209 cm^3
• 极化性: 25.843695 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: 0.32
• LOG S: -2.73
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5