5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 789821
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1ccn[nH]1
• InChI: InChI=1S/C18H19ClN4O3/c1-11-6-14(7-12(2)17(11)19)25-10-15-8-16(22-26-15)18(24)23(3)9-13-4-5-20-21-13/h4-8H,9-10H2,1-3H3,(H,20,21)
• InChIKey: CFDKSEZIKKMGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0878372
• LogD (pH = 7.4): 3.0879796
• Log P: 3.0879827
• 摩尔折射率: 100.0178 cm^3
• 极化性: 36.814953 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.83
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6