3-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 361754
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C19H20N4O3/c1-4-16-17(13(3)26-23-16)18(24)22-10-14-6-5-9-20-19(14)25-15-8-7-12(2)21-11-15/h5-9,11H,4,10H2,1-3H3,(H,22,24)
• InChIKey: ORMMMIZVPANVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8218262
• LogD (pH = 7.4): 1.9567673
• Log P: 1.9588181
• 摩尔折射率: 97.2878 cm^3
• 极化性: 36.277706 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6