N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 479689
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-21(20(26-11-4-5-12-26)17-9-6-10-22-14-17)23-15-18-24-19(28-25-18)13-16-7-2-1-3-8-16/h1-3,6-10,14,20H,4-5,11-13,15H2,(H,23,27)
• InChIKey: VSFQRHQJCORBCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85099554
• LogD (pH = 7.4): 2.1115725
• Log P: 2.2198331
• 摩尔折射率: 106.4356 cm^3
• 极化性: 40.38017 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7