N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 761031
• 分子式: C16H13F3N4O3
• 平均质量: 366.2946296
• 单一同位素质量: 366.09397496
• SMILES: c1(c(=O)n(CC(=O)N(Cc2cc3c(non3)cc2)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O3/c1-22(8-10-4-5-12-13(7-10)21-26-20-12)14(24)9-23-6-2-3-11(15(23)25)16(17,18)19/h2-7H,8-9H2,1H3
• InChIKey: NEJCOSIIHKHIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.28149
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1934042
• LogD (pH = 7.4): 1.1934042
• Log P: 1.1934042
• 摩尔折射率: 86.6212 cm^3
• 极化性: 31.979158 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5