{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(2,2-dimethyloxan-4-yl)methyl]amine

• ChemBase编号: 536456
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(Oc2c(cc(cc2)F)F)c(CNCC2CC(OCC2)(C)C)cccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNCC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H24F2N2O2/c1-20(2)11-14(7-9-25-20)12-23-13-15-4-3-8-24-19(15)26-18-6-5-16(21)10-17(18)22/h3-6,8,10,14,23H,7,9,11-13H2,1-2H3
• InChIKey: DORZBGSURBJRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(2,2-dimethyloxan-4-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(2,2-dimethyloxan-4-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6698663
• LogD (pH = 7.4): 1.894834
• Log P: 3.8130093
• 摩尔折射率: 96.4867 cm^3
• 极化性: 37.15871 Å^3
• 极化表面积: 43.38 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: 3.49
• LOG S: -4.58
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6