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

• ChemBase编号: 515335
• 分子式: C24H33F2N3O3
• 平均质量: 449.5339264
• 单一同位素质量: 449.24899837
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2cc(c(cc2)F)F)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H33F2N3O3/c1-28-8-3-9-29(11-10-28)16-20(30)17-32-24-13-19(5-7-23(24)31-2)15-27-14-18-4-6-21(25)22(26)12-18/h4-7,12-13,20,27,30H,3,8-11,14-17H2,1-2H3
• InChIKey: HSNAOYLGXQTMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6101446
• LogD (pH = 7.4): -0.27707925
• Log P: 2.521518
• 摩尔折射率: 122.1749 cm^3
• 极化性: 47.164974 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: 1.44
• LOG S: -2.38
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9