N-[(3-fluoro-2-methoxyphenyl)methyl]-N,2,2-trimethyloxan-4-amine

• ChemBase编号: 855793
• 分子式: C16H24FNO2
• 平均质量: 281.3656632
• 单一同位素质量: 281.17910723
• SMILES: c1(c(c(F)ccc1)OC)CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: COc1c(cccc1F)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H24FNO2/c1-16(2)10-13(8-9-20-16)18(3)11-12-6-5-7-14(17)15(12)19-4/h5-7,13H,8-11H2,1-4H3
• InChIKey: NOAPPVQGVIBPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-2-methoxyphenyl)methyl]-N,2,2-trimethyloxan-4-amine
• IUPAC传统名: N-[(3-fluoro-2-methoxyphenyl)methyl]-N,2,2-trimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)(3-fluoro-2-methoxybenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43441144
• LogD (pH = 7.4): 1.2838714
• Log P: 2.558011
• 摩尔折射率: 78.8128 cm^3
• 极化性: 30.559925 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: 3.09
• LOG S: -2.88
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4