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

• ChemBase编号: 646162
• 分子式: C26H37FN2O3
• 平均质量: 444.5819832
• 单一同位素质量: 444.27882127
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCc1c(ccc(c1)F)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C26H37FN2O3/c1-20-8-10-23(27)15-22(20)17-28-16-21-9-11-25(31-2)26(14-21)32-19-24(30)18-29-12-6-4-3-5-7-13-29/h8-11,14-15,24,28,30H,3-7,12-13,16-19H2,1-2H3
• InChIKey: YQAAGTWBDVCENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.079109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5283425
• LogD (pH = 7.4): 1.4557121
• Log P: 4.724662
• 摩尔折射率: 127.4282 cm^3
• 极化性: 49.56687 Å^3
• 极化表面积: 53.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 4.51
• LOG S: -4.17
• 极化表面积: 53.96 Å^2