1-[5-({[(2,6-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 510840
• 分子式: C24H33F2N3O3
• 平均质量: 449.5339264
• 单一同位素质量: 449.24899837
• SMILES: c1(c(F)cccc1F)CNCc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCc1c(F)cccc1F
• InChI: InChI=1S/C24H33F2N3O3/c1-28-9-4-10-29(12-11-28)16-19(30)17-32-24-13-18(7-8-23(24)31-2)14-27-15-20-21(25)5-3-6-22(20)26/h3,5-8,13,19,27,30H,4,9-12,14-17H2,1-2H3
• InChIKey: HZZZUUSWEOBDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(2,6-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(2,6-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[(2,6-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): -2.864344
• LogD (pH = 7.4): 0.4277913
• Log P: 2.521518
• 摩尔折射率: 122.1749 cm^3
• 极化性: 47.16684 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: -2.21
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9