N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 402445
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCC1=CCCCC1
• InChI: InChI=1S/C19H20F2N2O3/c20-15-7-4-8-16(21)18(15)25-12-14-11-17(23-26-14)19(24)22-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,22,24)
• InChIKey: QTYHSZABOKQGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6454835
• LogD (pH = 7.4): 3.645477
• Log P: 3.6454835
• 摩尔折射率: 93.7622 cm^3
• 极化性: 34.476612 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: 4.1
• LOG S: -6.15
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7