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

• ChemBase编号: 854505
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: N1(C(=O)CC(c2nc(no2)CSC)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H16ClN3O3S/c1-21-12-4-3-10(6-11(12)16)19-7-9(5-14(19)20)15-17-13(8-23-2)18-22-15/h3-4,6,9H,5,7-8H2,1-2H3
• InChIKey: UJGAWLFPORUWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• 别名: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.49866
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3539839
• LogD (pH = 7.4): 2.3539839
• Log P: 2.3539839
• 摩尔折射率: 89.8618 cm^3
• 极化性: 34.113235 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: 1.92
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5