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

• ChemBase编号: 820805
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)OC)C)c1cnccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H16N4O3/c1-21(17(22)12-5-7-19-16(8-12)23-2)11-14-9-15(20-24-14)13-4-3-6-18-10-13/h3-10H,11H2,1-2H3
• InChIKey: YYFGLHWVYLQQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2987354
• LogD (pH = 7.4): 1.3145684
• Log P: 1.314775
• 摩尔折射率: 88.089 cm^3
• 极化性: 34.105373 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: 0.37
• LOG S: -1.88
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5