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

• ChemBase编号: 751284
• 分子式: C21H26F2N2O2S
• 平均质量: 408.5051464
• 单一同位素质量: 408.16830552
• SMILES: c1(c(ccc(c1)F)CNCc1c(OCC(CN2CCSCC2)O)cccc1)F
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1ccc(cc1F)F
• InChI: InChI=1S/C21H26F2N2O2S/c22-18-6-5-16(20(23)11-18)12-24-13-17-3-1-2-4-21(17)27-15-19(26)14-25-7-9-28-10-8-25/h1-6,11,19,24,26H,7-10,12-15H2
• InChIKey: GCICBRYAZVZGSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3099416
• LogD (pH = 7.4): 2.1100066
• Log P: 3.1332688
• 摩尔折射率: 110.1563 cm^3
• 极化性: 42.496006 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.48
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9