N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 323153
• 分子式: C24H20F2N2O4
• 平均质量: 438.4234064
• 单一同位素质量: 438.13911357
• SMILES: n1c(oc2c1ccc(C(=O)NCc1c(ccc(c1)F)F)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C24H20F2N2O4/c1-30-20-8-3-14(9-22(20)31-2)10-23-28-19-7-4-15(12-21(19)32-23)24(29)27-13-16-11-17(25)5-6-18(16)26/h3-9,11-12H,10,13H2,1-2H3,(H,27,29)
• InChIKey: OISCHCSPOMWMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-(2,5-difluorobenzyl)-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0461183
• LogD (pH = 7.4): 4.0461206
• Log P: 4.0461206
• 摩尔折射率: 113.8326 cm^3
• 极化性: 43.838047 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.33
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5