2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 653007
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: C1(=O)N(CC(=O)NCc2c(Oc3ccccc3)nccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H17N3O4/c21-15(12-20-9-10-23-17(20)22)19-11-13-5-4-8-18-16(13)24-14-6-2-1-3-7-14/h1-8H,9-12H2,(H,19,21)
• InChIKey: WLFSAESWOQWLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.577512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3610265
• LogD (pH = 7.4): 1.3610913
• Log P: 1.3610922
• 摩尔折射率: 85.7274 cm^3
• 极化性: 33.224575 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6