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

• ChemBase编号: 399793
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: c1(CN(C2CCOCC2)CC)c(c(ccc1OC)F)F
• Canonical SMILES: CCN(C1CCOCC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C15H21F2NO2/c1-3-18(11-6-8-20-9-7-11)10-12-14(19-2)5-4-13(16)15(12)17/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: HLHXXOJOCSGRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-ethyloxan-4-amine
• IUPAC传统名: N-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-ethyloxan-4-amine
• 别名: (2,3-difluoro-6-methoxybenzyl)ethyl(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): 0.099864624
• LogD (pH = 7.4): 1.8266859
• Log P: 2.3603692
• 摩尔折射率: 74.7208 cm^3
• 极化性: 28.43262 Å^3
• 极化表面积: 21.7 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: 0
• Log P: 2.73
• LOG S: -2.6
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5