1-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 492774
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cc(cc(c1)F)F)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2cc(F)cc(c2)F)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H30F2N2O3/c1-15(2)26(3)13-20(27)14-29-21-6-5-16(9-22(21)28-4)11-25-12-17-7-18(23)10-19(24)8-17/h5-10,15,20,25,27H,11-14H2,1-4H3
• InChIKey: QUHJFSNWGAZMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[(3,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[(3,5-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6407006
• LogD (pH = 7.4): 0.5164999
• Log P: 3.3878217
• 摩尔折射率: 110.4268 cm^3
• 极化性: 42.686626 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: 2.72
• LOG S: -3.37
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9