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

• ChemBase编号: 584546
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C15H16ClN3O4/c1-19(11-2-3-21-8-11)15(20)14-5-13(23-18-14)9-22-12-4-10(16)6-17-7-12/h4-7,11H,2-3,8-9H2,1H3
• InChIKey: JAQLKVDPSJLJSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79504055
• LogD (pH = 7.4): 0.796023
• Log P: 0.7960355
• 摩尔折射率: 83.2111 cm^3
• 极化性: 31.585108 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5