4-[1-(4-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)ethyl]morpholine

• ChemBase编号: 379321
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1COC)c1cnc(c2ccc(C(N3CCOCC3)C)cc2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H24N4O3/c1-15(25-9-11-27-12-10-25)16-3-5-17(6-4-16)19-8-7-18(13-22-19)21-23-20(14-26-2)24-28-21/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: MTIUDMYSSBSUMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0456027
• LogD (pH = 7.4): 2.66367
• Log P: 2.9875937
• 摩尔折射率: 117.4968 cm^3
• 极化性: 42.683277 Å^3
• 极化表面积: 73.51 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: 0
• Log P: 1.83
• LOG S: -2.53
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6