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

• ChemBase编号: 634765
• 分子式: C16H23F2NO3
• 平均质量: 315.3555264
• 单一同位素质量: 315.16460004
• SMILES: c1(c(c(ccc1OC)F)F)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1c(OC)ccc(c1F)F)C
• InChI: InChI=1S/C16H23F2NO3/c1-19(10-16(11-20)5-7-22-8-6-16)9-12-14(21-2)4-3-13(17)15(12)18/h3-4,20H,5-11H2,1-2H3
• InChIKey: XAOCIEHJLPIBGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13175847
• LogD (pH = 7.4): 1.3524692
• Log P: 1.5613917
• 摩尔折射率: 80.963 cm^3
• 极化性: 30.929256 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.89
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6