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

• ChemBase编号: 388223
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: c1(c(ccc(c1)OC)CNCc1c(cc(cc1)F)F)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1ccc(cc1F)F
• InChI: InChI=1S/C22H28F2N2O3/c1-28-20-7-5-17(13-25-12-16-4-6-18(23)10-21(16)24)22(11-20)29-15-19(27)14-26-8-2-3-9-26/h4-7,10-11,19,25,27H,2-3,8-9,12-15H2,1H3
• InChIKey: VTFZQZIEDDXVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1833396
• LogD (pH = 7.4): 1.1108378
• Log P: 3.0202363
• 摩尔折射率: 108.8004 cm^3
• 极化性: 41.965923 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: 2.88
• LOG S: -2.94
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9