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

• ChemBase编号: 538150
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)NC(c2ncnn2C)CC(C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ncnn1C)CC(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-10(2)6-12-8-14(23-20-12)16(22)19-13(7-11(3)4)15-17-9-18-21(15)5/h8-11,13H,6-7H2,1-5H3,(H,19,22)
• InChIKey: RIVBPQMUYDZDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.634459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2574148
• LogD (pH = 7.4): 2.257434
• Log P: 2.2574568
• 摩尔折射率: 99.9052 cm^3
• 极化性: 32.972332 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.46
• LOG S: -2.78
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7