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

• ChemBase编号: 680046
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(onc1c1cnccc1)C1N(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H17N5O2/c1-15-9-12(20)19-7-3-5-11(19)14-17-13(18-21-14)10-4-2-6-16-8-10/h2,4,6,8,11,15H,3,5,7,9H2,1H3
• InChIKey: AGUKOZCFGREYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.686476
• LogD (pH = 7.4): -1.0663106
• Log P: 0.3588455
• 摩尔折射率: 87.4898 cm^3
• 极化性: 29.738945 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.39
• LOG S: -1.63
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4