2,6-dimethoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 575922
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H18N4O4/c1-22(18(23)14-6-7-16(24-2)20-17(14)25-3)11-13-9-15(21-26-13)12-5-4-8-19-10-12/h4-10H,11H2,1-3H3
• InChIKey: COOKOGPECJHBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7355436
• LogD (pH = 7.4): 1.751355
• Log P: 1.7515613
• 摩尔折射率: 94.8657 cm^3
• 极化性: 36.643734 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6