8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol

• ChemBase编号: 493670
• 分子式: C18H35NO2
• 平均质量: 297.476
• 单一同位素质量: 297.26677937
• SMILES: C(O)(CC=C)(CC=C)CNCCC(CCCC(O)(C)C)C
• Canonical SMILES: C=CCC(CC=C)(CNCCC(CCCC(O)(C)C)C)O
• InChI: InChI=1S/C18H35NO2/c1-6-11-18(21,12-7-2)15-19-14-10-16(3)9-8-13-17(4,5)20/h6-7,16,19-21H,1-2,8-15H2,3-5H3
• InChIKey: IVUSDQNZHOZQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol
• 别名: 4-{[(7-hydroxy-3,7-dimethyloctyl)amino]methyl}-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.290846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.11201741
• LogD (pH = 7.4): 0.51516926
• Log P: 3.3454745
• 摩尔折射率: 91.5918 cm^3
• 极化性: 36.18783 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.16
• LOG S: -3.06
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 13