2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol

• ChemBase编号: 536411
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc(c1O)F)Cc1ccccc1C)C
• InChI: InChI=1S/C19H25FN2O/c1-15-7-4-5-8-16(15)13-22(12-11-21(2)3)14-17-9-6-10-18(20)19(17)23/h4-10,23H,11-14H2,1-3H3
• InChIKey: MWVNTUVXKIPWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol
• 别名: 2-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-6-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.18818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9969508
• LogD (pH = 7.4): 2.5513399
• Log P: 2.692545
• 摩尔折射率: 94.4709 cm^3
• 极化性: 36.041683 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.44
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7