2-methyl-N'-{[4-(oxiran-2-ylmethoxy)phenyl]methylidene}-6-(trifluoromethyl)pyridine-3-carbohydrazide

• ChemBase编号: 95230
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: n1c(ccc(c1C)C(=O)N/N=C/c1ccc(cc1)OCC1OC1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(nc1C)C(F)(F)F)N/N=C/c1ccc(cc1)OCC1CO1
• InChI: InChI=1S/C18H16F3N3O3/c1-11-15(6-7-16(23-11)18(19,20)21)17(25)24-22-8-12-2-4-13(5-3-12)26-9-14-10-27-14/h2-8,14H,9-10H2,1H3,(H,24,25)
• InChIKey: BTGLVKQIDGZKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N'-{[4-(oxiran-2-ylmethoxy)phenyl]methylidene}-6-(trifluoromethyl)pyridine-3-carbohydrazide
• IUPAC传统名: 2-methyl-N'-{[4-(oxiran-2-ylmethoxy)phenyl]methylidene}-6-(trifluoromethyl)pyridine-3-carbohydrazide
• 别名: 2-methyl-N'-{[4-(oxiran-2-ylmethoxy)phenyl]methylene}-6-(trifluoromethyl)nicotinohydrazide

登记号

• MDL号: MFCD01313716
• PubChem SID: 162081880
• PubChem CID: 9582252

理论计算性质

• Acid pKa: 9.850693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.824091
• LogD (pH = 7.4): 2.822766
• Log P: 2.8241267
• 摩尔折射率: 91.4797 cm^3
• 极化性: 33.554134 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true