3-(2-phenylethyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 528765
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1onc(c1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1onc(c1)CCc1ccccc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)26(14-20-16(3)23-25(5)17(20)4)22(27)21-13-19(24-28-21)12-11-18-9-7-6-8-10-18/h6-10,13,15H,11-12,14H2,1-5H3
• InChIKey: UNWNTCCLUIKRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-isopropyl-3-(2-phenylethyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-isopropyl-3-(2-phenylethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2206392
• LogD (pH = 7.4): 3.2226849
• Log P: 3.222711
• 摩尔折射率: 122.5883 cm^3
• 极化性: 41.326164 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.9
• LOG S: -5.62
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6