1-[cyclohexyl(methyl)amino]-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 842849
• 分子式: C25H34F2N2O3
• 平均质量: 448.5458664
• 单一同位素质量: 448.2537494
• SMILES: c1(c(CNCc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)cccc1F)F
• Canonical SMILES: COc1cc(CNCc2cccc(c2F)F)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H34F2N2O3/c1-29(20-8-4-3-5-9-20)16-21(30)17-32-23-12-11-18(13-24(23)31-2)14-28-15-19-7-6-10-22(26)25(19)27/h6-7,10-13,20-21,28,30H,3-5,8-9,14-17H2,1-2H3
• InChIKey: UNJWGLBDTJNPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[4-({[(2,3-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(4-{[(2,3-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4082167
• LogD (pH = 7.4): 1.4191824
• Log P: 4.413709
• 摩尔折射率: 122.2736 cm^3
• 极化性: 47.4721 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: 3.85
• LOG S: -4.99
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10