2-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 701335
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)CC)C)CCOC)c(nc(o1)CC)C
• Canonical SMILES: COCCN(C(=O)c1oc(nc1C)CC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H28N4O3/c1-7-16-19-13(4)17(25-16)18(23)21(9-10-24-6)11-15-12(3)20-22(8-2)14(15)5/h7-11H2,1-6H3
• InChIKey: QEOHIAPTYHZESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8792595
• LogD (pH = 7.4): 0.88117415
• Log P: 0.8811986
• 摩尔折射率: 108.2251 cm^3
• 极化性: 36.150246 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8