1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 730935
• 分子式: C16H24F2N2O
• 平均质量: 298.3713664
• 单一同位素质量: 298.18566984
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(N(C)C)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(CC1)N(C)C)F)F
• InChI: InChI=1S/C16H24F2N2O/c1-19(2)12-5-4-9-20(10-8-12)11-13-15(21-3)7-6-14(17)16(13)18/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: PYAUGIINKAYUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-N,N-dimethylazepan-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4429075
• LogD (pH = 7.4): -0.14775844
• Log P: 2.586544
• 摩尔折射率: 81.5924 cm^3
• 极化性: 31.065897 Å^3
• 极化表面积: 15.71 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: 2.41
• LOG S: -2.43
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4