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

• ChemBase编号: 386476
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: c1(c(OCC(CN(C)C)O)ccc(c1)OC)CNCc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(c(c1)CNCc1cc(F)ccc1F)OCC(CN(C)C)O
• InChI: InChI=1S/C20H26F2N2O3/c1-24(2)12-17(25)13-27-20-7-5-18(26-3)9-15(20)11-23-10-14-8-16(21)4-6-19(14)22/h4-9,17,23,25H,10-13H2,1-3H3
• InChIKey: NURPWFSNAVKZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.386387
• LogD (pH = 7.4): 0.945216
• Log P: 2.6144388
• 摩尔折射率: 101.2594 cm^3
• 极化性: 39.0156 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.31
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8