2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 858387
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(onc1c1ncccc1)C1N(CC(=O)NCc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1onc(n1)c1ccccn1)NCc1ccccn1
• InChI: InChI=1S/C19H20N6O2/c26-17(22-12-14-6-1-3-9-20-14)13-25-11-5-8-16(25)19-23-18(24-27-19)15-7-2-4-10-21-15/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,22,26)
• InChIKey: SAYIZNLKMKRZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(2-pyridinylmethyl)-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.148488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91611916
• LogD (pH = 7.4): 1.551491
• Log P: 1.5695119
• 摩尔折射率: 109.4493 cm^3
• 极化性: 38.428158 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.08
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6