1-(morpholin-4-yl)-2-{4-[({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}ethan-1-one

• ChemBase编号: 683146
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1c(noc1CNCc1ccc(OCC(=O)N2CCOCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CNCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H23N5O4/c27-20(26-8-10-28-11-9-26)15-29-18-5-3-16(4-6-18)12-23-14-19-24-21(25-30-19)17-2-1-7-22-13-17/h1-7,13,23H,8-12,14-15H2
• InChIKey: GMBHNPHSZBFQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-{4-[({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-{4-[({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}ethanone
• 别名: 1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2935643
• LogD (pH = 7.4): 0.9453137
• Log P: 1.0462255
• 摩尔折射率: 120.3538 cm^3
• 极化性: 42.542973 Å^3
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.45
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 8