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

• ChemBase编号: 644343
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(on1)CCNC(=O)c1c(N2CCOCC2)cccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O3/c26-20(15-5-1-2-7-17(15)25-11-13-27-14-12-25)22-10-8-18-23-19(24-28-18)16-6-3-4-9-21-16/h1-7,9H,8,10-14H2,(H,22,26)
• InChIKey: KWALUKDHSLBPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3084009
• LogD (pH = 7.4): 2.3084013
• Log P: 2.3084013
• 摩尔折射率: 115.6735 cm^3
• 极化性: 39.429832 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6