2-[(3-chlorophenyl)methyl]-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 455323
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: n1c(oc2c1ccc(C(=O)NC(CCCC(O)(C)C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C23H27ClN2O3/c1-15(6-5-11-23(2,3)28)25-22(27)17-9-10-19-20(14-17)29-21(26-19)13-16-7-4-8-18(24)12-16/h4,7-10,12,14-15,28H,5-6,11,13H2,1-3H3,(H,25,27)
• InChIKey: ATVGOSURZIYFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(5-hydroxy-1,5-dimethylhexyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.558511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.401144
• LogD (pH = 7.4): 4.401147
• Log P: 4.401147
• 摩尔折射率: 114.5447 cm^3
• 极化性: 45.225147 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.51
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8