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

• ChemBase编号: 407100
• 分子式: C16H14ClN3O4
• 平均质量: 347.75306
• 单一同位素质量: 347.06728362
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C16H14ClN3O4/c1-10-2-3-12(23-10)8-19-16(21)15-5-14(24-20-15)9-22-13-4-11(17)6-18-7-13/h2-7H,8-9H2,1H3,(H,19,21)
• InChIKey: AAJNEHKYDHQFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9981365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6544191
• LogD (pH = 7.4): 1.6553919
• Log P: 1.6554142
• 摩尔折射率: 86.8575 cm^3
• 极化性: 32.468376 Å^3
• 极化表面积: 90.39 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: 2.73
• LOG S: -4.7
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6