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

• ChemBase编号: 557700
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C21H25ClN4O3/c1-6-26-15(5)18(14(4)24-26)10-23-21(27)19-9-17(29-25-19)11-28-16-7-12(2)20(22)13(3)8-16/h7-9H,6,10-11H2,1-5H3,(H,23,27)
• InChIKey: NVFAKSDTJCUDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.070566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7537758
• LogD (pH = 7.4): 3.7556882
• Log P: 3.7557209
• 摩尔折射率: 124.9494 cm^3
• 极化性: 42.076653 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 4.24
• LOG S: -7.1
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6