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

• ChemBase编号: 695370
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: O=C(NCC1(CCOC1)c1ccc(cc1)F)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C22H26FNO3/c1-15-4-5-16(2)21(17(15)3)27-12-20(25)24-13-22(10-11-26-14-22)18-6-8-19(23)9-7-18/h4-9H,10-14H2,1-3H3,(H,24,25)
• InChIKey: CKMPLVIRJOPBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.038188
• LogD (pH = 7.4): 4.038188
• Log P: 4.038188
• 摩尔折射率: 103.6963 cm^3
• 极化性: 39.613075 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.15
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6