2-(methylamino)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 363206
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-8(2)11-14-12(18-15-11)9-5-4-6-16(9)10(17)7-13-3/h8-9,13H,4-7H2,1-3H3
• InChIKey: NORHUULJDVFFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(methylamino)ethanone
• 别名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1046433
• LogD (pH = 7.4): -0.49017838
• Log P: 0.93490446
• 摩尔折射率: 68.0614 cm^3
• 极化性: 25.82262 Å^3
• 极化表面积: 71.26 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: 1
• Log P: -0.17
• LOG S: -2.21
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4