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

• ChemBase编号: 613924
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1onc(c1)c1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)22-11-18-19-16(22)10-21(3)17(23)15-9-14(20-24-15)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3
• InChIKey: GDMSIYDSJJFOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.304525
• LogD (pH = 7.4): 1.304636
• Log P: 1.3046374
• 摩尔折射率: 92.1882 cm^3
• 极化性: 34.761906 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5