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

• ChemBase编号: 713163
• 分子式: C26H37FN2O3
• 平均质量: 444.5819832
• 单一同位素质量: 444.27882127
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cc(c(cc1)C)F)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCc2ccc(c(c2)F)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H37FN2O3/c1-19-9-10-20(13-24(19)27)15-28-16-21-11-12-25(26(14-21)31-3)32-18-23(30)17-29(2)22-7-5-4-6-8-22/h9-14,22-23,28,30H,4-8,15-18H2,1-3H3
• InChIKey: LELUKGPZQXVLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5556595
• LogD (pH = 7.4): 1.1543908
• Log P: 4.7844286
• 摩尔折射率: 127.0984 cm^3
• 极化性: 49.568394 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: 4.27
• LOG S: -4.45
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10