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

• ChemBase编号: 761988
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1C(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)COC1=O
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1COC(=O)N1
• InChI: InChI=1S/C17H17N3O5/c1-23-13-6-2-3-7-14(13)25-16-11(5-4-8-18-16)9-19-15(21)12-10-24-17(22)20-12/h2-8,12H,9-10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: MAXMEQRWILGTGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1916434
• LogD (pH = 7.4): 1.191611
• Log P: 1.1917012
• 摩尔折射率: 87.0392 cm^3
• 极化性: 33.937496 Å^3
• 极化表面积: 98.78 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: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.31
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 6