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

• ChemBase编号: 740840
• 分子式: C19H16ClN3O4
• 平均质量: 385.80104
• 单一同位素质量: 385.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1ccco1
• InChI: InChI=1S/C19H16ClN3O4/c1-2-3-6-23(12-15-5-4-7-25-15)19(24)18-9-17(27-22-18)13-26-16-8-14(20)10-21-11-16/h4-5,7-11H,6,12-13H2,1H3
• InChIKey: VVSGYPMLOBHDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.743047
• LogD (pH = 7.4): 2.7440295
• Log P: 2.7440422
• 摩尔折射率: 99.6855 cm^3
• 极化性: 36.935028 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8