[4-({[(3-chloro-2,6-difluorophenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 506756
• 分子式: C15H20ClF2NO2
• 平均质量: 319.7746064
• 单一同位素质量: 319.11506301
• SMILES: c1(c(c(ccc1F)Cl)F)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C15H20ClF2NO2/c1-19(9-15(10-20)4-6-21-7-5-15)8-11-13(17)3-2-12(16)14(11)18/h2-3,20H,4-10H2,1H3
• InChIKey: FEFOHVGIRPHPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(3-chloro-2,6-difluorophenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(3-chloro-2,6-difluorophenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[(3-chloro-2,6-difluorobenzyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7550793
• LogD (pH = 7.4): 2.1593025
• Log P: 2.3231077
• 摩尔折射率: 79.3046 cm^3
• 极化性: 30.339853 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.56
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5