N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 391476
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CNC(=O)COc1c(c(ccc1C)C)C)C1OCCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H23N3O4/c1-11-6-7-12(2)17(13(11)3)24-10-16(22)19-9-15-20-18(25-21-15)14-5-4-8-23-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,19,22)
• InChIKey: OZBMRIXBIMDXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.250264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7892687
• LogD (pH = 7.4): 2.7892632
• Log P: 2.7892687
• 摩尔折射率: 93.3681 cm^3
• 极化性: 35.116234 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6