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

• ChemBase编号: 315107
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C20H23ClN4O3/c1-5-25(11-15-9-22-24(4)10-15)20(26)18-8-17(28-23-18)12-27-16-6-13(2)19(21)14(3)7-16/h6-10H,5,11-12H2,1-4H3
• InChIKey: QZRIBIKICWKEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6483853
• LogD (pH = 7.4): 3.6484644
• Log P: 3.6484656
• 摩尔折射率: 120.1049 cm^3
• 极化性: 40.39785 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6