N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 789384
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCC2=CCCCC2)nocc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccon1)CCC1=CCCCC1
• InChI: InChI=1S/C19H21FN2O2/c20-17-8-6-16(7-9-17)14-22(19(23)18-11-13-24-21-18)12-10-15-4-2-1-3-5-15/h4,6-9,11,13H,1-3,5,10,12,14H2
• InChIKey: ZVIKHQZSQKDMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-fluorobenzyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9641278
• LogD (pH = 7.4): 3.9641278
• Log P: 3.9641278
• 摩尔折射率: 92.1018 cm^3
• 极化性: 34.022575 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6