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

• ChemBase编号: 714004
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)CCNC(=O)C(N1CCCC1)c1cnccc1)c1ncccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c27-20(18(26-12-3-4-13-26)15-6-5-9-21-14-15)23-11-8-17-24-19(25-28-17)16-7-1-2-10-22-16/h1-2,5-7,9-10,14,18H,3-4,8,11-13H2,(H,23,27)
• InChIKey: FLECEEBHBLEZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.013034894
• LogD (pH = 7.4): 1.4222704
• Log P: 1.6011817
• 摩尔折射率: 114.6709 cm^3
• 极化性: 40.26521 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.5
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7