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

• ChemBase编号: 668676
• 分子式: C25H25F3N2O2
• 平均质量: 442.4734096
• 单一同位素质量: 442.18681271
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C25H25F3N2O2/c1-18(2)17-32-23-9-3-19(4-10-23)15-30(16-20-11-13-29-14-12-20)24(31)21-5-7-22(8-6-21)25(26,27)28/h3-14,18H,15-17H2,1-2H3
• InChIKey: AXQUJRMYFZQVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-(4-isobutoxybenzyl)-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): 5.357395
• LogD (pH = 7.4): 5.465373
• Log P: 5.4669924
• 摩尔折射率: 118.1792 cm^3
• 极化性: 44.127453 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: 4.83
• LOG S: -6.68
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7