3-(3-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 472140
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N4O4/c1-23-12-4-2-3-11(9-12)13-10-14(19-18-13)15(21)17-5-6-20-7-8-24-16(20)22/h2-4,9-10H,5-8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: FHGIQOYXMRTIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84038097
• LogD (pH = 7.4): 0.8358395
• Log P: 0.8404568
• 摩尔折射率: 86.7703 cm^3
• 极化性: 33.852287 Å^3
• 极化表面积: 96.55 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: 2
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6