{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}(isoquinolin-5-ylmethyl)amine

• ChemBase编号: 482564
• 分子式: C22H17F2N3O
• 平均质量: 377.3866864
• 单一同位素质量: 377.13396862
• SMILES: c1(Oc2c(cc(cc2)F)F)c(CNCc2c3c(cncc3)ccc2)cccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNCc1cccc2c1ccnc2
• InChI: InChI=1S/C22H17F2N3O/c23-18-6-7-21(20(24)11-18)28-22-17(5-2-9-27-22)14-26-13-16-4-1-3-15-12-25-10-8-19(15)16/h1-12,26H,13-14H2
• InChIKey: BIIHPIFMNGPIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}(isoquinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}(isoquinolin-5-ylmethyl)amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-(5-isoquinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.270655
• LogD (pH = 7.4): 3.0194
• Log P: 4.190348
• 摩尔折射率: 103.0421 cm^3
• 极化性: 40.46075 Å^3
• 极化表面积: 47.04 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: 3.03
• LOG S: -4.94
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6