2-[1-(2,5-dimethylphenyl)-5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 774170
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(ccc(c1)C)C)c1cc(no1)C(C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1onc(c1)C(C)C)c1cc(C)ccc1C
• InChI: InChI=1S/C18H21N5O2/c1-10(2)13-8-15(25-22-13)18-20-17(9-16(19)24)21-23(18)14-7-11(3)5-6-12(14)4/h5-8,10H,9H2,1-4H3,(H2,19,24)
• InChIKey: JRIVYDYDRTYNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,5-dimethylphenyl)-5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,5-dimethylphenyl)-5-(3-isopropyl-1,2-oxazol-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,5-dimethylphenyl)-5-(3-isopropylisoxazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.61025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6534262
• LogD (pH = 7.4): 3.6534283
• Log P: 3.6534283
• 摩尔折射率: 106.6809 cm^3
• 极化性: 36.659283 Å^3
• 极化表面积: 99.83 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: 1
• Log P: 2.63
• LOG S: -3.92
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 5