2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 362121
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C(=O)(c1c(nccc1)OC)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: COc1ncccc1C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H16N4O3/c1-21(17(22)14-4-3-7-19-16(14)23-2)11-13-10-15(20-24-13)12-5-8-18-9-6-12/h3-10H,11H2,1-2H3
• InChIKey: GQFVLFRPSGUDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3099177
• LogD (pH = 7.4): 1.3147135
• Log P: 1.314775
• 摩尔折射率: 88.089 cm^3
• 极化性: 34.105827 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.94
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5