N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide

• ChemBase编号: 411619
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O2/c1-2-3-7-26(30)29(19-22-12-15-28-16-13-22)20-23-5-4-6-25(18-23)31-17-14-21-8-10-24(27)11-9-21/h2,4-6,8-13,15-16,18H,1,3,7,14,17,19-20H2
• InChIKey: XTMPBLJRBYDMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)pent-4-enamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8225875
• LogD (pH = 7.4): 4.930568
• Log P: 4.9321876
• 摩尔折射率: 121.2478 cm^3
• 极化性: 46.399937 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 11