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

• ChemBase编号: 438366
• 分子式: C16H33NO
• 平均质量: 255.43932
• 单一同位素质量: 255.25621468
• SMILES: N(C(CCC=C(C)C)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(CCCC(O)(C)C)C)CCC=C(C)C
• InChI: InChI=1S/C16H33NO/c1-13(2)9-7-10-14(3)17-15(4)11-8-12-16(5,6)18/h9,14-15,17-18H,7-8,10-12H2,1-6H3
• InChIKey: BATWJAHHGFELLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(6-methylhept-5-en-2-yl)amino]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[(6-methylhept-5-en-2-yl)amino]heptan-2-ol
• 别名: 6-[(1,5-dimethyl-4-hexen-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): 0.5243003
• LogD (pH = 7.4): 0.69281274
• Log P: 3.7636883
• 摩尔折射率: 81.4655 cm^3
• 极化性: 32.14701 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: 3.5
• LOG S: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9