6-{[4-(4-methoxyphenyl)butan-2-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 573832
• 分子式: C19H33NO2
• 平均质量: 307.47082
• 单一同位素质量: 307.2511293
• SMILES: N(C(CCc1ccc(cc1)OC)C)C(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(cc1)CCC(NC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C19H33NO2/c1-15(7-6-14-19(3,4)21)20-16(2)8-9-17-10-12-18(22-5)13-11-17/h10-13,15-16,20-21H,6-9,14H2,1-5H3
• InChIKey: SGLFAELVOKUDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-methoxyphenyl)butan-2-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[4-(4-methoxyphenyl)butan-2-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[3-(4-methoxyphenyl)-1-methylpropyl]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): 0.73236454
• LogD (pH = 7.4): 1.0162705
• Log P: 3.969244
• 摩尔折射率: 93.4231 cm^3
• 极化性: 37.03631 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.28
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10