N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 454153
• 分子式: C28H22F4N2O2
• 平均质量: 494.4800928
• 单一同位素质量: 494.16174083
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C28H22F4N2O2/c29-25-3-1-2-22(16-25)19-36-26-10-4-20(5-11-26)17-34(18-21-12-14-33-15-13-21)27(35)23-6-8-24(9-7-23)28(30,31)32/h1-16H,17-19H2
• InChIKey: XYTDZPIZUOSTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(4-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.980267
• LogD (pH = 7.4): 6.088245
• Log P: 6.0898643
• 摩尔折射率: 129.264 cm^3
• 极化性: 47.88771 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.29
• LOG S: -7.65
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8