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

• ChemBase编号: 324549
• 分子式: C26H25F3N2O3
• 平均质量: 470.4835096
• 单一同位素质量: 470.18172733
• SMILES: C(=O)(N(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C26H25F3N2O3/c27-26(28,29)24-8-2-1-7-23(24)25(32)31(17-20-5-3-13-30-15-20)16-19-9-11-21(12-10-19)34-18-22-6-4-14-33-22/h1-3,5,7-13,15,22H,4,6,14,16-18H2
• InChIKey: ALCOJJJXSRLNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.569027
• LogD (pH = 7.4): 4.640269
• Log P: 4.6412783
• 摩尔折射率: 122.6897 cm^3
• 极化性: 45.977383 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8