{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 545296
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(c(CNC(CC(F)(F)F)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(CC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N2O2/c1-12(10-17(18,19)20)22-11-13-6-5-9-21-16(13)24-15-8-4-3-7-14(15)23-2/h3-9,12,22H,10-11H2,1-2H3
• InChIKey: HOTPYSOOEFFSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9391942
• LogD (pH = 7.4): 2.69243
• Log P: 3.5672472
• 摩尔折射率: 84.4873 cm^3
• 极化性: 32.216507 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.32
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7