4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide

• ChemBase编号: 345098
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(nc(c(o1)C)COc1ccc(C(=O)N)cc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1ccc(cc1)C(=O)N)C)F
• InChI: InChI=1S/C19H17FN2O4/c1-11-17(10-25-13-5-3-12(4-6-13)18(21)23)22-19(26-11)15-9-14(24-2)7-8-16(15)20/h3-9H,10H2,1-2H3,(H2,21,23)
• InChIKey: BXXCBLZMEAKQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide
• IUPAC传统名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide
• 别名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.605866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6234117
• LogD (pH = 7.4): 2.6234136
• Log P: 2.6234136
• 摩尔折射率: 103.3303 cm^3
• 极化性: 35.5174 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6