1-[(4-ethylphenyl)methyl]-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 463454
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1C1CN(C(=O)C1)Cc1ccc(cc1)CC)c1nnc(cc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C20H21N5O2/c1-3-14-5-7-15(8-6-14)11-25-12-16(10-18(25)26)20-21-19(24-27-20)17-9-4-13(2)22-23-17/h4-9,16H,3,10-12H2,1-2H3
• InChIKey: YCSGAVQPTQUFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(4-ethylbenzyl)-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4902427
• LogD (pH = 7.4): 2.49026
• Log P: 2.4902601
• 摩尔折射率: 113.3034 cm^3
• 极化性: 38.60385 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5