3-[(2-methylprop-2-en-1-yl)oxy]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 359770
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(c1ncc(CNC(=O)c2cc(OCC(=C)C)ccc2)cc1)(F)(F)F
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c1-12(2)11-25-15-5-3-4-14(8-15)17(24)23-10-13-6-7-16(22-9-13)18(19,20)21/h3-9H,1,10-11H2,2H3,(H,23,24)
• InChIKey: BLHQQFMDWOCAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.496726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6349828
• LogD (pH = 7.4): 3.6350012
• Log P: 3.6350014
• 摩尔折射率: 87.9984 cm^3
• 极化性: 32.560505 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6