6-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 549856
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(c1c(CCNC(=O)c2nc(COC)ccc2)cccc1)(F)(F)F
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c1-24-11-13-6-4-8-15(22-13)16(23)21-10-9-12-5-2-3-7-14(12)17(18,19)20/h2-8H,9-11H2,1H3,(H,21,23)
• InChIKey: YNTDWJOYFWERMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.469319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0639706
• LogD (pH = 7.4): 3.0639715
• Log P: 3.0639715
• 摩尔折射率: 83.8904 cm^3
• 极化性: 31.00884 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: 2.11
• LOG S: -3.47
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7