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

• ChemBase编号: 662519
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(noc(c1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O3/c1-12-6-4-7-13(2)17(12)24-19-15(8-5-9-20-19)11-21-18(23)16-10-14(3)25-22-16/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: RPYIKXCRZMWJKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6258426
• LogD (pH = 7.4): 3.6259015
• Log P: 3.6259074
• 摩尔折射率: 95.3452 cm^3
• 极化性: 35.325424 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: 3.48
• LOG S: -5.03
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5