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

• ChemBase编号: 680168
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cc(c(cc1)C)F)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2ccc(c(c2)F)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H33FN2O3/c1-16(2)26(4)14-20(27)15-29-22-9-8-19(11-23(22)28-5)13-25-12-18-7-6-17(3)21(24)10-18/h6-11,16,20,25,27H,12-15H2,1-5H3
• InChIKey: JGOIAWXIRMNAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[(3-fluoro-4-methylbenzyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-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): -2.4617317
• LogD (pH = 7.4): 0.60282856
• Log P: 3.758541
• 摩尔折射率: 115.2516 cm^3
• 极化性: 44.77243 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: 3.08
• LOG S: -4.24
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9