N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 535266
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(cc(no1)CNC(=O)CN1N=C(CC1)C)c1occc1
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C14H16N4O3/c1-10-4-5-18(16-10)9-14(19)15-8-11-7-13(21-17-11)12-3-2-6-20-12/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,19)
• InChIKey: TZJHQEGILBKJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.980672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38206264
• LogD (pH = 7.4): -0.38075984
• Log P: -0.38074216
• 摩尔折射率: 75.2261 cm^3
• 极化性: 29.689695 Å^3
• 极化表面积: 83.87 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: 1
• Log P: -1.59
• LOG S: -1.25
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5