5-(4-chloro-2-methoxyphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 831474
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: c1(C(=O)N(C2CCCCC2)CC#C)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C1CCCCC1
• InChI: InChI=1S/C21H23ClN2O4/c1-3-11-24(16-7-5-4-6-8-16)21(25)18-13-17(28-23-18)14-27-19-10-9-15(22)12-20(19)26-2/h1,9-10,12-13,16H,4-8,11,14H2,2H3
• InChIKey: GWZVASXAFJETAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-cyclohexyl-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.982164
• LogD (pH = 7.4): 3.982164
• Log P: 3.982164
• 摩尔折射率: 106.8155 cm^3
• 极化性: 40.453453 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.21
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7