4-(1-ethyl-1H-pyrazol-4-yl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 755199
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC=C(c2cn(nc2)CC)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCC(=CC1)c1cnn(c1)CC)C
• InChI: InChI=1S/C22H26N4O2/c1-4-26-14-19(13-23-26)17-9-11-25(12-10-17)15-21-16(2)28-22(24-21)18-5-7-20(27-3)8-6-18/h5-9,13-14H,4,10-12,15H2,1-3H3
• InChIKey: XTJQHCAKMPFGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazol-4-yl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-ethylpyrazol-4-yl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 4-(1-ethyl-1H-pyrazol-4-yl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2037413
• LogD (pH = 7.4): 2.719009
• Log P: 2.9495847
• 摩尔折射率: 132.636 cm^3
• 极化性: 42.54664 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 3.13
• LOG S: -3.63
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6