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

• ChemBase编号: 694818
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-15(16-8-4-2-5-9-16)12-18-13-19(29-27-18)22(28)23-14-20-24-21(26-25-20)17-10-6-3-7-11-17/h2-11,13,15H,12,14H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: XVDHAOOBYOXWCM-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-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylpropyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 9.200752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7726922
• LogD (pH = 7.4): 2.7669134
• Log P: 2.7728946
• 摩尔折射率: 122.0278 cm^3
• 极化性: 41.751728 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: 3.14
• LOG S: -6.38
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7