5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 530993
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C17H15ClN4O3/c1-11-3-2-4-13(21-11)8-20-17(23)16-6-15(25-22-16)10-24-14-5-12(18)7-19-9-14/h2-7,9H,8,10H2,1H3,(H,20,23)
• InChIKey: KABKTQKKFLBIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.04614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3034375
• LogD (pH = 7.4): 1.3895504
• Log P: 1.3907759
• 摩尔折射率: 91.2293 cm^3
• 极化性: 34.643517 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.86
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6