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

• ChemBase编号: 568073
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c(noc1C1CN(C(=O)C1)CC=C)c1nnc(cc1)C
• Canonical SMILES: C=CCN1CC(CC1=O)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H15N5O2/c1-3-6-19-8-10(7-12(19)20)14-15-13(18-21-14)11-5-4-9(2)16-17-11/h3-5,10H,1,6-8H2,2H3
• InChIKey: XANRPJHJCADJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-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): 0.57520324
• LogD (pH = 7.4): 0.57522047
• Log P: 0.57522064
• 摩尔折射率: 88.2113 cm^3
• 极化性: 28.878485 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: 0.78
• LOG S: -1.95
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4