2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-fluorophenol

• ChemBase编号: 432471
• 分子式: C16H21FN2OS
• 平均质量: 308.4141432
• 单一同位素质量: 308.13586252
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc(c1O)F)Cc1cscc1)C
• InChI: InChI=1S/C16H21FN2OS/c1-18(2)7-8-19(10-13-6-9-21-12-13)11-14-4-3-5-15(17)16(14)20/h3-6,9,12,20H,7-8,10-11H2,1-2H3
• InChIKey: ABJWCTQMZJJCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-fluorophenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-fluorophenol
• 别名: 2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}-6-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.555823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14569914
• LogD (pH = 7.4): 1.7399529
• Log P: 1.9796683
• 摩尔折射率: 86.5355 cm^3
• 极化性: 32.92682 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: 3.32
• LOG S: -2.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7