N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 831966
• 分子式: C29H23F3N2O4
• 平均质量: 520.4991296
• 单一同位素质量: 520.16099189
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H23F3N2O4/c30-29(31,32)23-10-8-22(9-11-23)28(35)34(17-24-5-1-2-13-33-24)16-20-4-3-6-25(14-20)36-18-21-7-12-26-27(15-21)38-19-37-26/h1-15H,16-19H2
• InChIKey: PWHYNOLIBPQVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.634208
• LogD (pH = 7.4): 5.6516404
• Log P: 5.651868
• 摩尔折射率: 134.2923 cm^3
• 极化性: 50.69967 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.92
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8