{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 647976
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n1(c(ccc1)CNCc1c(Oc2c(F)cccc2)nccc1)c1cnccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNCc1cccn1c1cccnc1
• InChI: InChI=1S/C22H19FN4O/c23-20-9-1-2-10-21(20)28-22-17(6-3-12-26-22)14-25-16-19-8-5-13-27(19)18-7-4-11-24-15-18/h1-13,15,25H,14,16H2
• InChIKey: ILWKZMNZRCYDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[2-(2-fluorophenoxy)-3-pyridinyl]-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3723897
• LogD (pH = 7.4): 3.2914968
• Log P: 3.9396894
• 摩尔折射率: 116.0054 cm^3
• 极化性: 41.29447 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.25
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7