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

• ChemBase编号: 764561
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(ccc1)CNCc1c(Oc2c(C)cccc2)nccc1)c1cnccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1cccn1c1cccnc1
• InChI: InChI=1S/C23H22N4O/c1-18-7-2-3-11-22(18)28-23-19(8-4-13-26-23)15-25-17-21-10-6-14-27(21)20-9-5-12-24-16-20/h2-14,16,25H,15,17H2,1H3
• InChIKey: XQRRNUUIJKZNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[2-(2-methylphenoxy)-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): 1.7407842
• LogD (pH = 7.4): 3.6601305
• Log P: 4.3104086
• 摩尔折射率: 120.8302 cm^3
• 极化性: 43.458862 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: 3.51
• LOG S: -4.87
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7