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

• ChemBase编号: 645565
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(c2nc(no2)CN2CCOCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H21N5O2/c1-13-11-14(2)23(20-13)16-5-3-15(4-6-16)18-19-17(21-25-18)12-22-7-9-24-10-8-22/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: ZPGSPJUHESAMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)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): 2.2460828
• LogD (pH = 7.4): 2.3054967
• Log P: 2.3063068
• 摩尔折射率: 107.0065 cm^3
• 极化性: 37.010616 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.98
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4