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

• ChemBase编号: 708202
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)c1noc(c1)COc1ccc(nc1)C)OC
• InChI: InChI=1S/C20H21N3O5/c1-13-4-5-16(11-21-13)27-12-17-9-18(23-28-17)20(24)22-10-14-8-15(25-2)6-7-19(14)26-3/h4-9,11H,10,12H2,1-3H3,(H,22,24)
• InChIKey: SQHUVELUNNVGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2,5-dimethoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.087132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3988768
• LogD (pH = 7.4): 1.6041443
• Log P: 1.6075892
• 摩尔折射率: 102.03 cm^3
• 极化性: 38.65328 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.61
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6