4-[(5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-1,2,4-oxadiazol-3-yl)methyl]morpholine

• ChemBase编号: 779355
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1c1ccc(Cn2nc(cc2C)C)cc1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c1-14-11-15(2)24(21-14)12-16-3-5-17(6-4-16)19-20-18(22-26-19)13-23-7-9-25-10-8-23/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: MRGGPLSVDCNNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3184054
• LogD (pH = 7.4): 2.3797362
• Log P: 2.3805718
• 摩尔折射率: 122.1608 cm^3
• 极化性: 38.09856 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.79
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5