6-ethyl-N,1,5-trimethyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 730666
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C20H22N4O3/c1-5-18-13(2)9-16(20(26)24(18)4)19(25)23(3)12-15-10-17(22-27-15)14-7-6-8-21-11-14/h6-11H,5,12H2,1-4H3
• InChIKey: UPFBDUOAHZQBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2445551
• LogD (pH = 7.4): 1.2603637
• Log P: 1.2605698
• 摩尔折射率: 103.7964 cm^3
• 极化性: 39.669926 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: 0.39
• LOG S: -2.21
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5