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

• ChemBase编号: 364717
• 分子式: C24H33F2N3O3
• 平均质量: 449.5339264
• 单一同位素质量: 449.24899837
• SMILES: c1(c(ccc(c1)F)CNCc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCc1ccc(cc1F)F
• InChI: InChI=1S/C24H33F2N3O3/c1-28-8-3-9-29(11-10-28)16-21(30)17-32-24-12-18(4-7-23(24)31-2)14-27-15-19-5-6-20(25)13-22(19)26/h4-7,12-13,21,27,30H,3,8-11,14-17H2,1-2H3
• InChIKey: MVXUDUDHNCUWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.258459
• LogD (pH = 7.4): 0.11902584
• Log P: 2.521518
• 摩尔折射率: 122.1749 cm^3
• 极化性: 47.166985 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.32
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9