5-(2,6-dimethylphenoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 330697
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCCc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-14-4-3-5-15(2)19(14)25-13-17-12-18(23-26-17)20(24)22-11-8-16-6-9-21-10-7-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,24)
• InChIKey: UXFLBGSLOOXDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9907706
• LogD (pH = 7.4): 3.1053228
• Log P: 3.1070654
• 摩尔折射率: 99.3495 cm^3
• 极化性: 37.178043 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.94
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7