1-(dimethylamino)-3-[2-({[2-(2-fluorophenyl)ethyl]amino}methyl)-4-methoxyphenoxy]propan-2-ol

• ChemBase编号: 680525
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: c1(c(OCC(CN(C)C)O)ccc(c1)OC)CNCCc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CNCCc1ccccc1F)OCC(CN(C)C)O
• InChI: InChI=1S/C21H29FN2O3/c1-24(2)14-18(25)15-27-21-9-8-19(26-3)12-17(21)13-23-11-10-16-6-4-5-7-20(16)22/h4-9,12,18,23,25H,10-11,13-15H2,1-3H3
• InChIKey: RYSFLJGJKMJLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-[2-({[2-(2-fluorophenyl)ethyl]amino}methyl)-4-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-[2-({[2-(2-fluorophenyl)ethyl]amino}methyl)-4-methoxyphenoxy]propan-2-ol
• 别名: 1-(dimethylamino)-3-[2-({[2-(2-fluorophenyl)ethyl]amino}methyl)-4-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2843199
• LogD (pH = 7.4): -0.082239464
• Log P: 2.760398
• 摩尔折射率: 105.798 cm^3
• 极化性: 41.092033 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.43
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9