1-(azocan-1-yl)-3-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 509710
• 分子式: C25H34F2N2O3
• 平均质量: 448.5458664
• 单一同位素质量: 448.2537494
• SMILES: c1(c(ccc(c1)F)F)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C25H34F2N2O3/c1-31-24-10-7-19(15-28-16-20-14-21(26)8-9-23(20)27)13-25(24)32-18-22(30)17-29-11-5-3-2-4-6-12-29/h7-10,13-14,22,28,30H,2-6,11-12,15-18H2,1H3
• InChIKey: ORZREBNLGNCKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-(5-{[(2,5-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3577261
• LogD (pH = 7.4): 1.7378458
• Log P: 4.353942
• 摩尔折射率: 122.6034 cm^3
• 极化性: 47.47465 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 4.21
• LOG S: -4.09
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9