2-[3-(furan-2-yl)-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 516271
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1(c(nn(c1=O)c1ccccc1)c1occc1)CC(=O)NCc1noc(c1)C
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccccc1)c1ccco1)NCc1noc(c1)C
• InChI: InChI=1S/C19H17N5O4/c1-13-10-14(22-28-13)11-20-17(25)12-23-18(16-8-5-9-27-16)21-24(19(23)26)15-6-3-2-4-7-15/h2-10H,11-12H2,1H3,(H,20,25)
• InChIKey: PHJCKWBQCUMNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(furan-2-yl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-furyl)-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[(5-methyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.60075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7246404
• LogD (pH = 7.4): 1.7246393
• Log P: 1.7246417
• 摩尔折射率: 99.2836 cm^3
• 极化性: 36.95264 Å^3
• 极化表面积: 104.18 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: -0.64
• LOG S: -2.73
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 6