3-(1,2-oxazinan-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 349564
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: n1c(onc1CNC(=O)CCN1OCCCC1)C1OCCC1
• Canonical SMILES: O=C(NCc1noc(n1)C1CCCO1)CCN1CCCCO1
• InChI: InChI=1S/C14H22N4O4/c19-13(5-7-18-6-1-2-9-21-18)15-10-12-16-14(22-17-12)11-4-3-8-20-11/h11H,1-10H2,(H,15,19)
• InChIKey: OUMINSQEHLCCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.731567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.016959028
• LogD (pH = 7.4): -0.016455032
• Log P: -0.016446728
• 摩尔折射率: 78.904 cm^3
• 极化性: 30.314089 Å^3
• 极化表面积: 89.72 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: 1
• Log P: -0.61
• LOG S: -2.25
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6