5-(2,6-difluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 387369
• 分子式: C20H22F2N2O4
• 平均质量: 392.3964864
• 单一同位素质量: 392.15476363
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1noc(c1)COc1c(F)cccc1F)C)(CC=C)O
• InChI: InChI=1S/C20H22F2N2O4/c1-4-9-20(26,10-5-2)13(3)23-19(25)17-11-14(28-24-17)12-27-18-15(21)7-6-8-16(18)22/h4-8,11,13,26H,1-2,9-10,12H2,3H3,(H,23,25)
• InChIKey: SVMINSWYWQMSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.3199904
• Log P: 3.3199956
• 摩尔折射率: 100.5955 cm^3
• 极化性: 37.43477 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 12.26446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3199956

Provided by Chembridge

• Log P: 3.01
• LOG S: -5.58
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 2