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

• ChemBase编号: 716099
• 分子式: C20H23ClN4O4
• 平均质量: 418.87402
• 单一同位素质量: 418.14078292
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H23ClN4O4/c1-5-25-13(3)16(12(2)23-25)10-22-20(26)18-9-15(29-24-18)11-28-19-7-6-14(27-4)8-17(19)21/h6-9H,5,10-11H2,1-4H3,(H,22,26)
• InChIKey: HZNSNHIYDJROHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.070564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5692618
• LogD (pH = 7.4): 2.5711741
• Log P: 2.5712068
• 摩尔折射率: 121.3302 cm^3
• 极化性: 41.1385 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.21
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6