N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 641662
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1C(F)(F)F)Cc1ccccn1)CO
• InChI: InChI=1S/C18H19F3N2O2/c1-2-14(12-24)23(11-13-7-5-6-10-22-13)17(25)15-8-3-4-9-16(15)18(19,20)21/h3-10,14,24H,2,11-12H2,1H3
• InChIKey: IEVVJYGTOPHOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9686954
• LogD (pH = 7.4): 2.9861276
• Log P: 2.9863548
• 摩尔折射率: 88.0721 cm^3
• 极化性: 32.757343 Å^3
• 极化表面积: 53.43 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: 2.69
• LOG S: -2.77
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6