N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-methyloxan-4-amine

• ChemBase编号: 705787
• 分子式: C14H19F2NO2
• 平均质量: 271.3029664
• 单一同位素质量: 271.13838529
• SMILES: c1(CN(C2CCOCC2)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CN(C1CCOCC1)C)F
• InChI: InChI=1S/C14H19F2NO2/c1-17(10-5-7-19-8-6-10)9-11-12(15)3-4-13(18-2)14(11)16/h3-4,10H,5-9H2,1-2H3
• InChIKey: MZKNCFGPYPZAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-methyloxan-4-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-methyloxan-4-amine
• 别名: (2,6-difluoro-3-methoxybenzyl)methyl(tetrahydro-2H-pyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.104259335
• LogD (pH = 7.4): 1.7002703
• Log P: 2.0035613
• 摩尔折射率: 69.9722 cm^3
• 极化性: 26.60712 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.07
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4