N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 505317
• 分子式: C17H15F3N2O
• 平均质量: 320.3090096
• 单一同位素质量: 320.11364777
• SMILES: C(c1ccc(C(=O)N(Cc2cnccc2)CC=C)cc1)(F)(F)F
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C17H15F3N2O/c1-2-10-22(12-13-4-3-9-21-11-13)16(23)14-5-7-15(8-6-14)17(18,19)20/h2-9,11H,1,10,12H2
• InChIKey: DCLHTPFJIFRJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-allyl-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3148854
• LogD (pH = 7.4): 3.386128
• Log P: 3.3871372
• 摩尔折射率: 82.5219 cm^3
• 极化性: 30.000418 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5