5-{[(5-chloropyridin-3-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 550275
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)CC=C
• InChI: InChI=1S/C16H16ClN3O3/c1-3-5-20(6-4-2)16(21)15-8-14(23-19-15)11-22-13-7-12(17)9-18-10-13/h3-4,7-10H,1-2,5-6,11H2
• InChIKey: LSQBXQGJDVRYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diallyl-5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.356314
• LogD (pH = 7.4): 2.3572962
• Log P: 2.3573089
• 摩尔折射率: 87.9264 cm^3
• 极化性: 32.880405 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8