N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 575408
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C15H15N5O2/c1-20-14(17-10-18-20)7-8-16-15(21)13-9-12(19-22-13)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,21)
• InChIKey: JZZQBKBVTZXMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.766236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1410743
• LogD (pH = 7.4): 1.1411593
• Log P: 1.141177
• 摩尔折射率: 92.8333 cm^3
• 极化性: 31.077364 Å^3
• 极化表面积: 85.84 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: 1.21
• LOG S: -3.75
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5