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

• ChemBase编号: 355890
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-5-24-18(20-11-21-24)14(4)22-19(25)16-9-15(27-23-16)10-26-17-8-12(2)6-7-13(17)3/h6-9,11,14H,5,10H2,1-4H3,(H,22,25)
• InChIKey: OBMLCHFHIXKAAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.159215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7761166
• LogD (pH = 7.4): 2.7761486
• Log P: 2.776156
• 摩尔折射率: 113.3984 cm^3
• 极化性: 37.64577 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7