5-(2,6-difluorophenoxymethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 376496
• 分子式: C16H13F2N3O4
• 平均质量: 349.2889264
• 单一同位素质量: 349.08741235
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H13F2N3O4/c1-9-5-10(24-20-9)7-19-16(22)14-6-11(25-21-14)8-23-15-12(17)3-2-4-13(15)18/h2-6H,7-8H2,1H3,(H,19,22)
• InChIKey: ANOODBBBDCQHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8897295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7105501
• LogD (pH = 7.4): 1.7105421
• Log P: 1.7105546
• 摩尔折射率: 83.0128 cm^3
• 极化性: 30.109583 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.89
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6