2-methyl-6-[(5-methylhex-5-en-2-yl)amino]heptan-2-ol

• ChemBase编号: 590811
• 分子式: C15H31NO
• 平均质量: 241.41274
• 单一同位素质量: 241.24056462
• SMILES: C(=C)(CCC(NC(CCCC(O)(C)C)C)C)C
• Canonical SMILES: CC(=C)CCC(NC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C15H31NO/c1-12(2)9-10-14(4)16-13(3)8-7-11-15(5,6)17/h13-14,16-17H,1,7-11H2,2-6H3
• InChIKey: GAKNXTASSVLWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(5-methylhex-5-en-2-yl)amino]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[(5-methylhex-5-en-2-yl)amino]heptan-2-ol
• 别名: 6-[(1,4-dimethyl-4-penten-1-yl)amino]-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13766767
• LogD (pH = 7.4): 0.30630538
• Log P: 3.3770533
• 摩尔折射率: 75.792 cm^3
• 极化性: 30.300512 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.49
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9