N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 574046
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(onc(c1)CC)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CCc1noc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N3O3/c1-4-16-11-17(26-23-16)19(24)22-12-15-9-6-10-21-20(15)25-18-13(2)7-5-8-14(18)3/h5-11H,4,12H2,1-3H3,(H,22,24)
• InChIKey: WZKLNNGAVKSZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.331776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7923367
• LogD (pH = 7.4): 3.792357
• Log P: 3.792403
• 摩尔折射率: 99.6634 cm^3
• 极化性: 37.1602 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.06
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6