1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 760743
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)CC(c2nc(no2)c2nnccc2)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C19H19N5O2/c1-3-13-7-4-6-12(2)17(13)24-11-14(10-16(24)25)19-21-18(23-26-19)15-8-5-9-20-22-15/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: ALEBEKLXGVCNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(2-ethyl-6-methylphenyl)-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.492691
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7150724
• LogD (pH = 7.4): 2.715074
• Log P: 2.715074
• 摩尔折射率: 108.9181 cm^3
• 极化性: 36.758327 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.05
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4