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

• ChemBase编号: 691522
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-11-10-20(19-17-11)8-7-16-15(21)13-9-14(22-18-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,16,21)
• InChIKey: SIIDJADHFGDKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3452541
• LogD (pH = 7.4): 1.3452578
• Log P: 1.3452597
• 摩尔折射率: 92.0577 cm^3
• 极化性: 31.090672 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.04
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5