4-ethyl-4-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]amino}methyl)hexanenitrile

• ChemBase编号: 859136
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N#CCCC(CNC(C(O)(CC=C)CC=C)C)(CC)CC
• Canonical SMILES: C=CCC(C(NCC(CCC#N)(CC)CC)C)(CC=C)O
• InChI: InChI=1S/C18H32N2O/c1-6-11-18(21,12-7-2)16(5)20-15-17(8-3,9-4)13-10-14-19/h6-7,16,20-21H,1-2,8-13,15H2,3-5H3
• InChIKey: BUVZXNBSKFNICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-4-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]amino}methyl)hexanenitrile
• IUPAC传统名: 4-ethyl-4-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]amino}methyl)hexanenitrile
• 别名: 4-{[(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)amino]methyl}-4-ethylhexanenitrile

理论计算性质

JChem

• Acid pKa: 14.083118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4585511
• LogD (pH = 7.4): 0.7501329
• Log P: 3.695238
• 摩尔折射率: 89.9907 cm^3
• 极化性: 35.41266 Å^3
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 12