N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 439117
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1oc(cc1CCC)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H24N2O3/c1-5-6-15-9-16(23-20-15)10-19-17(21)11-22-18-13(3)8-7-12(2)14(18)4/h7-9H,5-6,10-11H2,1-4H3,(H,19,21)
• InChIKey: JBJLHKUWQCWNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(3-propylisoxazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.843764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5360467
• LogD (pH = 7.4): 3.5360484
• Log P: 3.5360498
• 摩尔折射率: 90.1998 cm^3
• 极化性: 34.057 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.46
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7