N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 556502
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c(onc1CNC(=O)C(N1CCOCC1)c1cnccc1)c1occc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O4/c24-17(20-12-15-21-18(27-22-15)14-4-2-8-26-14)16(13-3-1-5-19-11-13)23-6-9-25-10-7-23/h1-5,8,11,16H,6-7,9-10,12H2,(H,20,24)
• InChIKey: BEUMZVXOINSJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.080259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5924055
• LogD (pH = 7.4): 0.6442783
• Log P: 0.6449864
• 摩尔折射率: 106.299 cm^3
• 极化性: 36.943024 Å^3
• 极化表面积: 106.52 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: 8
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.17
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 6