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

• ChemBase编号: 750221
• 分子式: C17H18F2N2O2
• 平均质量: 320.3338264
• 单一同位素质量: 320.13363427
• SMILES: c1(c(CNC2CCOCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNC1CCOCC1
• InChI: InChI=1S/C17H18F2N2O2/c18-15-4-3-14(10-16(15)19)23-17-12(2-1-7-20-17)11-21-13-5-8-22-9-6-13/h1-4,7,10,13,21H,5-6,8-9,11H2
• InChIKey: RWPZLTOLAVKHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxan-4-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxan-4-amine
• 别名: N-{[2-(3,4-difluorophenoxy)-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): -0.40974718
• LogD (pH = 7.4): 1.0162399
• Log P: 2.655257
• 摩尔折射率: 82.6117 cm^3
• 极化性: 31.660564 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: 1.96
• LOG S: -3.34
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5