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

• ChemBase编号: 465904
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(ccc1)CNCc1c(Oc2ccccc2)nccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)Oc1ncccc1CNCc1cccn1c1cccnc1
• InChI: InChI=1S/C22H20N4O/c1-2-10-21(11-3-1)27-22-18(7-4-13-25-22)15-24-17-20-9-6-14-26(20)19-8-5-12-23-16-19/h1-14,16,24H,15,17H2
• InChIKey: NCWMGVBXMBSSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-phenoxypyridin-3-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: [(2-phenoxypyridin-3-yl)methyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-(2-phenoxy-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): 1.2272608
• LogD (pH = 7.4): 3.1466177
• Log P: 3.7969873
• 摩尔折射率: 115.789 cm^3
• 极化性: 41.6915 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: 3.01
• LOG S: -4.07
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7