N-[(4-fluorophenyl)methyl]-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 588279
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: N(C(=O)COc1ccc(C(=O)CC)cc1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C24H23FN2O3/c1-2-23(28)20-5-9-22(10-6-20)30-17-24(29)27(16-19-11-13-26-14-12-19)15-18-3-7-21(25)8-4-18/h3-14H,2,15-17H2,1H3
• InChIKey: XSRRACBTYQBTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-fluorobenzyl)-2-(4-propionylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 16.340155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4565265
• LogD (pH = 7.4): 3.564507
• Log P: 3.5661266
• 摩尔折射率: 112.5358 cm^3
• 极化性: 43.093422 Å^3
• 极化表面积: 59.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.86
• 极化表面积: 59.5 Å^2