4,4,4-trifluoro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 793450
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: N(C(=O)CCC(F)(F)F)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCC(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C18H19F3N2O2/c1-25-16-7-3-2-6-15(16)13-23(12-14-5-4-10-22-11-14)17(24)8-9-18(19,20)21/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: QOHGDWDWRKZGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)butanamide
• 别名: 4,4,4-trifluoro-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7536702
• LogD (pH = 7.4): 2.824923
• Log P: 2.8259325
• 摩尔折射率: 87.802 cm^3
• 极化性: 33.024033 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7