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

• ChemBase编号: 529399
• 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)NCCc1occc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C16H14ClN3O4/c17-11-6-13(9-18-8-11)23-10-14-7-15(20-24-14)16(21)19-4-3-12-2-1-5-22-12/h1-2,5-9H,3-4,10H2,(H,19,21)
• InChIKey: QXLAZVWTWCLVTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5148176
• LogD (pH = 7.4): 1.5157937
• Log P: 1.5158126
• 摩尔折射率: 86.5732 cm^3
• 极化性: 32.541 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.39
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7