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

• ChemBase编号: 481147
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(noc1CNC(=O)C(N1CCOCC1)c1cnccc1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4/c1-23-11-13-19-14(25-20-13)10-18-16(22)15(12-3-2-4-17-9-12)21-5-7-24-8-6-21/h2-4,9,15H,5-8,10-11H2,1H3,(H,18,22)
• InChIKey: QFTJGZXNUJSCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908551
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.52495533
• LogD (pH = 7.4): -0.48407593
• Log P: -0.48351905
• 摩尔折射率: 89.7006 cm^3
• 极化性: 34.187973 Å^3
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.03
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 7