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

• ChemBase编号: 333656
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H18ClN3O3/c1-2-23(12-14-6-4-3-5-7-14)19(24)18-9-17(26-22-18)13-25-16-8-15(20)10-21-11-16/h3-11H,2,12-13H2,1H3
• InChIKey: MXILLHFUUKMLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9750953
• LogD (pH = 7.4): 2.9760778
• Log P: 2.9760902
• 摩尔折射率: 98.9622 cm^3
• 极化性: 37.408123 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7