5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase编号: 648797
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(ncc(c1)C1=CCN(CC2OC(=O)NC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC(O1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O2/c1-14-4-2-3-5-18(14)23-12-16(10-21-23)15-6-8-22(9-7-15)13-17-11-20-19(24)25-17/h2-6,10,12,17H,7-9,11,13H2,1H3,(H,20,24)
• InChIKey: RNKRAHJMRUGDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.887856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31754917
• LogD (pH = 7.4): 2.016875
• Log P: 2.479056
• 摩尔折射率: 97.591 cm^3
• 极化性: 37.544 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4