1-[3-({[(2,4-difluorophenyl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 448532
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: c1(c(ccc(c1)F)CNCc1cc(OCC(CN2CCOCC2)O)ccc1)F
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1ccc(cc1F)F
• InChI: InChI=1S/C21H26F2N2O3/c22-18-5-4-17(21(23)11-18)13-24-12-16-2-1-3-20(10-16)28-15-19(26)14-25-6-8-27-9-7-25/h1-5,10-11,19,24,26H,6-9,12-15H2
• InChIKey: NENVECPBEJIKNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0824893
• LogD (pH = 7.4): 1.733758
• Log P: 2.5536096
• 摩尔折射率: 103.8707 cm^3
• 极化性: 40.14784 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.52
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9