4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 690619
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)onc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-13-5-4-6-14(9-13)18-21-19(25-22-18)15-10-17(24)23(11-15)12-16-7-2-3-8-20-16/h2-9,15H,10-12H2,1H3
• InChIKey: FVSIWGDDUHGIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7591207
• LogD (pH = 7.4): 2.7766812
• Log P: 2.77691
• 摩尔折射率: 104.0974 cm^3
• 极化性: 35.85834 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4