N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 650996
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H22N4O3/c1-11-9-12(2)18(15-11)6-4-5-16(3)13(19)10-17-7-8-21-14(17)20/h9H,4-8,10H2,1-3H3
• InChIKey: WXYINYDVGVISSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.421797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39936426
• LogD (pH = 7.4): -0.39634368
• Log P: -0.39630502
• 摩尔折射率: 89.2131 cm^3
• 极化性: 29.68361 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6