1-(morpholin-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 679110
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(onc1c1ccccc1)C1N(CC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16(21-9-11-24-12-10-21)13-22-8-4-7-15(22)18-19-17(20-25-18)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
• InChIKey: XFFCANXSQXBPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7186053
• LogD (pH = 7.4): 1.662467
• Log P: 1.7079769
• 摩尔折射率: 104.0159 cm^3
• 极化性: 36.112297 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4