5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 648285
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CC(=C)C
• InChI: InChI=1S/C19H23ClN2O3/c1-6-22(10-12(2)3)19(23)17-9-16(25-21-17)11-24-15-7-13(4)18(20)14(5)8-15/h7-9H,2,6,10-11H2,1,3-5H3
• InChIKey: BTXVYQVMSRQRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4707437
• LogD (pH = 7.4): 4.4707437
• Log P: 4.4707437
• 摩尔折射率: 100.0336 cm^3
• 极化性: 37.48273 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6