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

• ChemBase编号: 852777
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(nc2c(o1)cc(C(=O)NC(CCCC(O)(C)C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C23H28N2O4/c1-15(7-6-12-23(2,3)27)24-21(26)16-10-11-19-20(14-16)29-22(25-19)17-8-5-9-18(13-17)28-4/h5,8-11,13-15,27H,6-7,12H2,1-4H3,(H,24,26)
• InChIKey: IIPNCQYTYBTENN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7067955
• LogD (pH = 7.4): 3.7067964
• Log P: 3.7067966
• 摩尔折射率: 122.1421 cm^3
• 极化性: 44.811325 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -6.03
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7