5-(2,4-difluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 342792
• 分子式: C17H16F2N4O3S
• 平均质量: 394.3957464
• 单一同位素质量: 394.09111783
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H16F2N4O3S/c1-23-6-4-21-17(23)27-7-5-20-16(24)14-9-12(26-22-14)10-25-15-3-2-11(18)8-13(15)19/h2-4,6,8-9H,5,7,10H2,1H3,(H,20,24)
• InChIKey: XHXADEFTWBJTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3522332
• LogD (pH = 7.4): 2.5269804
• Log P: 2.5298734
• 摩尔折射率: 96.8651 cm^3
• 极化性: 35.742146 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.19
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8