4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 850552
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CN(CCN1CC(CC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C17H20N6O2/c1-22(2)5-6-23-9-12(8-15(23)24)17-20-16(21-25-17)11-3-4-13-14(7-11)19-10-18-13/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: IMZGBDHGUZKJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.5078745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2139049
• LogD (pH = 7.4): -0.18114582
• Log P: 0.9234073
• 摩尔折射率: 104.0523 cm^3
• 极化性: 36.772533 Å^3
• 极化表面积: 91.15 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: 1
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5