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

• ChemBase编号: 423550
• 分子式: C19H20ClFN2O3
• 平均质量: 378.8251032
• 单一同位素质量: 378.11464841
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H20ClFN2O3/c20-16-10-14(21)6-7-18(16)25-12-15-11-17(23-26-15)19(24)22-9-8-13-4-2-1-3-5-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,22,24)
• InChIKey: FXOJEEUPBLDWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1068263
• LogD (pH = 7.4): 4.1068196
• Log P: 4.1068263
• 摩尔折射率: 98.3506 cm^3
• 极化性: 36.675217 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.84
• LOG S: -6.66
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7