N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 465483
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n1c(oc2c1cc(C(=O)NC(CCCC(O)(C)C)C)cc2)CCc1ccccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C24H30N2O3/c1-17(8-7-15-24(2,3)28)25-23(27)19-12-13-21-20(16-19)26-22(29-21)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,16-17,28H,7-8,11,14-15H2,1-3H3,(H,25,27)
• InChIKey: XNBRKEDLFOXJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.241669
• LogD (pH = 7.4): 4.2416706
• Log P: 4.2416706
• 摩尔折射率: 114.3409 cm^3
• 极化性: 45.14159 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -6.56
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 9