5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 858233
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H23ClN2O4/c1-25-15-7-8-19(17(21)11-15)26-13-16-12-18(23-27-16)20(24)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,22,24)
• InChIKey: IMORJUZMNMEWQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1766815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.806453
• LogD (pH = 7.4): 3.8064466
• Log P: 3.806453
• 摩尔折射率: 104.5974 cm^3
• 极化性: 39.483696 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.02
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7