1-(2-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 502130
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(ncc(c1)C(=O)NCCN1C(=O)OCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N4O4/c1-23-14-5-3-2-4-13(14)20-11-12(10-18-20)15(21)17-6-7-19-8-9-24-16(19)22/h2-5,10-11H,6-9H2,1H3,(H,17,21)
• InChIKey: ARXICZQCFNGLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66900927
• LogD (pH = 7.4): 0.6690139
• Log P: 0.66901445
• 摩尔折射率: 86.8029 cm^3
• 极化性: 33.197983 Å^3
• 极化表面积: 85.69 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: 1.24
• LOG S: -2.67
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6