N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine

• ChemBase编号: 567524
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(Oc2c(CNC3CCOCC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC1CCOCC1
• InChI: InChI=1S/C18H20F2N2O2/c1-12-4-5-15(17(20)16(12)19)24-18-13(3-2-8-21-18)11-22-14-6-9-23-10-7-14/h2-5,8,14,22H,6-7,9-11H2,1H3
• InChIKey: QSAVKVAJXZJKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}oxan-4-amine
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10462275
• LogD (pH = 7.4): 1.5323565
• Log P: 3.1686783
• 摩尔折射率: 87.6529 cm^3
• 极化性: 33.418743 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5