N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 388772
• 分子式: C24H19F3N2O3
• 平均质量: 440.4144696
• 单一同位素质量: 440.13477714
• SMILES: n1c(oc2c1cc(C(=O)N(CC(c1ccccc1)O)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)CC(c1ccccc1)O
• InChI: InChI=1S/C24H19F3N2O3/c1-29(14-20(30)15-5-3-2-4-6-15)23(31)17-9-12-21-19(13-17)28-22(32-21)16-7-10-18(11-8-16)24(25,26)27/h2-13,20,30H,14H2,1H3
• InChIKey: XDQBYEPOWRWBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6146145
• LogD (pH = 7.4): 4.6146145
• Log P: 4.614615
• 摩尔折射率: 123.2453 cm^3
• 极化性: 43.61828 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.83
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5