N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 404943
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-7-5-8-13(2)18(12)25-20-16(9-6-10-21-20)11-22-19(24)17-14(3)23-26-15(17)4/h5-10H,11H2,1-4H3,(H,22,24)
• InChIKey: BBJVZGODTXOYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.19191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3713531
• LogD (pH = 7.4): 3.3714256
• Log P: 3.3714273
• 摩尔折射率: 100.3087 cm^3
• 极化性: 37.08105 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5