2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 736520
• 分子式: C16H13N3O4
• 平均质量: 311.29212
• 单一同位素质量: 311.09060591
• SMILES: C(=O)(C(=O)N(Cc1cc(no1)c1cnccc1)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H13N3O4/c1-19(16(21)15(20)14-5-3-7-22-14)10-12-8-13(18-23-12)11-4-2-6-17-9-11/h2-9H,10H2,1H3
• InChIKey: YMTUOBQPDCLYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2-furyl)-N-methyl-2-oxo-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9995521
• LogD (pH = 7.4): 1.0153604
• Log P: 1.0155666
• 摩尔折射率: 80.8016 cm^3
• 极化性: 31.4833 Å^3
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.22
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5