N-(6-hydroxy-6-methylheptan-2-yl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 658203
• 分子式: C15H30N2O3
• 平均质量: 286.4103
• 单一同位素质量: 286.22564283
• SMILES: N1(OCCCC1)CCC(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)CCN1CCCCO1)CCCC(O)(C)C
• InChI: InChI=1S/C15H30N2O3/c1-13(7-6-9-15(2,3)19)16-14(18)8-11-17-10-4-5-12-20-17/h13,19H,4-12H2,1-3H3,(H,16,18)
• InChIKey: RMWPPSZYPIIDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.026176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7856705
• LogD (pH = 7.4): 0.7862696
• Log P: 0.78627723
• 摩尔折射率: 79.8633 cm^3
• 极化性: 31.680775 Å^3
• 极化表面积: 61.8 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: 1.32
• LOG S: -2.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8