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

• ChemBase编号: 839689
• 分子式: C29H24F4N2O2
• 平均质量: 508.5066728
• 单一同位素质量: 508.1773909
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C29H24F4N2O2/c30-26-10-4-21(5-11-26)14-17-37-27-3-1-2-23(18-27)20-35(19-22-12-15-34-16-13-22)28(36)24-6-8-25(9-7-24)29(31,32)33/h1-13,15-16,18H,14,17,19-20H2
• InChIKey: DJGOIQOFIOYUBR-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)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]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): 6.268928
• LogD (pH = 7.4): 6.376906
• Log P: 6.3785257
• 摩尔折射率: 134.019 cm^3
• 极化性: 49.647182 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.62
• LOG S: -8.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9