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

• ChemBase编号: 452160
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(18-13-17(26-28-18)12-11-15-7-3-1-4-8-15)22-14-19-23-20(25-24-19)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,27)(H,23,24,25)
• InChIKey: ICIGOJWXAYVNSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2007675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.485673
• LogD (pH = 7.4): 2.4798946
• Log P: 2.4858756
• 摩尔折射率: 117.4792 cm^3
• 极化性: 39.912094 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -6.19
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7