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

• ChemBase编号: 734879
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)c(noc1C)c1ccccc1
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-4-22-11-18-19-14(22)10-21(3)17(23)15-12(2)24-20-16(15)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3
• InChIKey: FZOLLNHJWQYUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1675031
• LogD (pH = 7.4): 1.167621
• Log P: 1.1676226
• 摩尔折射率: 93.0416 cm^3
• 极化性: 34.682697 Å^3
• 极化表面积: 77.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.88
• 极化表面积: 77.05 Å^2