6-{[(4-methoxy-2,3,6-trimethylphenyl)methyl]amino}-2-methylheptan-2-ol

• ChemBase编号: 727558
• 分子式: C19H33NO2
• 平均质量: 307.47082
• 单一同位素质量: 307.2511293
• SMILES: c1(c(c(cc(c1C)OC)C)CNC(CCCC(O)(C)C)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CNC(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H33NO2/c1-13-11-18(22-7)16(4)15(3)17(13)12-20-14(2)9-8-10-19(5,6)21/h11,14,20-21H,8-10,12H2,1-7H3
• InChIKey: JNBVYURZVHOQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4-methoxy-2,3,6-trimethylphenyl)methyl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[(4-methoxy-2,3,6-trimethylphenyl)methyl]amino}-2-methylheptan-2-ol
• 别名: 6-[(4-methoxy-2,3,6-trimethylbenzyl)amino]-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1375573
• LogD (pH = 7.4): 1.7908772
• Log P: 4.3597035
• 摩尔折射率: 94.7719 cm^3
• 极化性: 36.87566 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -3.78
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8