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

• ChemBase编号: 369241
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H19N5O2/c1-5-10-12(14-8-20-10)13(19)17(4)6-11-16-15-7-18(11)9(2)3/h7-9H,5-6H2,1-4H3
• InChIKey: PCFWQZMFAYFRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0367283
• LogD (pH = 7.4): 0.036839187
• Log P: 0.036840603
• 摩尔折射率: 76.1156 cm^3
• 极化性: 27.48976 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: -0.48
• LOG S: -2.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5