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

• ChemBase编号: 682077
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(cn1)CNC(=O)c1cc(no1)CC(c1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-16(17-8-4-2-5-9-17)12-18-13-21(29-26-18)22(28)23-14-19-15-24-27(25-19)20-10-6-3-7-11-20/h2-11,13,15-16H,12,14H2,1H3,(H,23,28)
• InChIKey: FEUUKGDJROZKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0392983
• LogD (pH = 7.4): 3.03924
• Log P: 3.0393
• 摩尔折射率: 121.5156 cm^3
• 极化性: 41.731537 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.44
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7