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

• ChemBase编号: 629135
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(ncoc1C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1ncoc1C)C
• InChI: InChI=1S/C19H19N3O3/c1-12-6-4-7-13(2)17(12)25-19-15(8-5-9-20-19)10-21-18(23)16-14(3)24-11-22-16/h4-9,11H,10H2,1-3H3,(H,21,23)
• InChIKey: GHOSNCJTBUGSTP-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-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.103055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2031887
• LogD (pH = 7.4): 3.2032526
• Log P: 3.2032535
• 摩尔折射率: 94.6126 cm^3
• 极化性: 35.32252 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: 3.13
• LOG S: -4.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5