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

• ChemBase编号: 426453
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)COC1=O
• Canonical SMILES: O=C(C1COC(=O)N1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H19N3O4/c1-11-5-3-6-12(2)15(11)25-17-13(7-4-8-19-17)9-20-16(22)14-10-24-18(23)21-14/h3-8,14H,9-10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: JPDQYDGYSPTPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.182061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3761497
• LogD (pH = 7.4): 2.3761508
• Log P: 2.3762152
• 摩尔折射率: 90.6584 cm^3
• 极化性: 34.91095 Å^3
• 极化表面积: 89.55 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: 2
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5