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

• ChemBase编号: 761659
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1(c(ccc1)CNCc1c(Oc2c(OC)cccc2)nccc1)c1ncccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1cccn1c1ccccn1
• InChI: InChI=1S/C23H22N4O2/c1-28-20-10-2-3-11-21(20)29-23-18(8-6-14-26-23)16-24-17-19-9-7-15-27(19)22-12-4-5-13-25-22/h2-15,24H,16-17H2,1H3
• InChIKey: CYJUPYBKACTDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8744766
• LogD (pH = 7.4): 3.6019213
• Log P: 4.2337737
• 摩尔折射率: 122.5657 cm^3
• 极化性: 43.497517 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.15
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7